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Chemical Structure| 94790-37-1 Chemical Structure| 94790-37-1
Chemical Structure| 94790-37-1

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CAS No.: 94790-37-1

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Tian, Guilong ; Hsieh, Chia-Ju ; Guarino, Dinahlee Saturnino ; Graham, Thomas ; Lengyel-Zhand, Zsofia ; Schmitz, Alexander , et al.

Abstract: M503-1619 was identified as a promising ligand for positron emission tomography (PET) imaging of α-synuclein (α-Syn) pathology in Parkinson’s disease (PD). An Exemplar for binding site 9 (residues GLY-86, ILE-88, PHE-94 and LYS-96) of α-Syn fibrils was generated. An in silico ultrahigh throughput screening campaign was conducted using a 42 million compound library. Secondary in silico methods followed by visual inspection were used to select 6 compounds as candidates for in vitro binding studies. M503-1619 was found to have a high binding affinity (Ki = 6.5 nM versus the site 9 radioligand [3H]BF-2846) to α-Syn fibrils and low affinity for beta amyloid (Ki = 390 nM versus [3H]PiB) in competition binding assays. Saturation binding assays of [3H]M503-1619 in human tissues confirmed its high affinity to α-Syn (PD tissue, KD = 2.5 nM; Alzheimer's disease tissue, KD = 37 nM; progressive supranuclear palsy tissue, KD = 55 nM). Autoradiography studies demonstrated a higher binding of this radioligand in PD brain sections than in multiple system atrophy brain sections. PET studies with [11C]M503- 1619 showed high brain uptake and rapid washout (whole brain peak to 60 min ratio = 3.2) in non-human primates. The results of this study suggest that [11C]M503-1619 is a lead compound for radiotracer development imaging α-Syn with PET.

Purchased from AmBeed: ; ;

Johan Storm J?rgensen ; Elnaz Harifi Mood ; Anne Sofie Holst Knap ; Simone Eidnes Nielsen ; Peter E. Nielsen ; Dorota ?abicka , et al.

Abstract: In view of the increased prevalence of antimicrobial resistance among human pathogens, antibiotics against multidrug-resistant (MDR) bacteria are in urgent demand. In particular, the rapidly emerging resistance to last-resort antibiotic colistin, used for severe Gram-negative MDR infections, is critical. Here, a series of polymyxins containing unnatural were explored, and some analogues exhibited excellent activity against Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, and Pseudomonas aeruginosa. Hydrophobicity of the compounds within this series (as measured by retention in reversed-phase analytical HPLC) exhibited a discernible correlation with their antimicrobial activity. This trend was particularly pronounced for colistin-resistant pathogens. The most active compounds demonstrated competitive activity against a panel of Gram-negative pathogens, while exhibiting low in vitro cytotoxicity. Importantly, most of these hits also retained (or even had increased) potency against colistin-susceptible strains. These findings infer that fine-tuning hydrophobicity may enable the design of polymyxin analogues with favorable activity profiles.

Purchased from AmBeed: ; ;

Fabian Fischer ; Julian Schliehe-Diecks ; Jia-Wey Tu ; Tanja Gangnus ; Yu Lin Ho ; Mara Hebeis , et al.

Abstract: Histone deacetylase inhibitors (HDACi) are established anticancer drugs, especially in hematological cancers. This study aimed to design, synthesize, and evaluate a set of HDACi featuring a pentyloxyamide connecting unit linker region and substituted phenylthiazole cap groups. A structural optimization program yielded HDACi with nanomolar inhibitory activity against histone deacetylase class I/IIb enzymes. The novel inhibitors (4d and 4m) showed superior antileukemic activity compared to several approved HDACi. Furthermore, 4d and 4m displayed synergistic activity when combined with chemotherapeutics, decitabine, and clofarabine. In vitro pharmacokinetic studies showed the most promising profile for 4d with intermediate microsomal stability, excellent plasma stability, and concentration-independent plasma protein binding. Additionally, 4d demonstrated comparable in vivo pharmacokinetics to vorinostat. When administered in vivo, 4d effectively inhibited the proliferation of leukemia cells without causing toxicity. Furthermore, the binding modes of 4d and 4m to the catalytic domain 2 of HDAC6 from Danio rerio were determined by X-ray crystallography.

Purchased from AmBeed: ; ; ;

Alotaibi, Fai ;

Abstract: Protein-protein interactions (PPIs) are essential for many biological processes. Aberrant PPIs are also the molecular basis of many diseases, making them an attractive target for therapeutic intervention. Peptidomimetics, which are synthetic compounds that mimic the structures and functions of , can be designed to modulate PPIs. Foldamers are synthetic oligomers with well-defined secondary and tertiary structures. Foldamers can be designed as peptidomimetics, making them promising scaffolds for targeting PPIs. In this project, a series of arylamide foldamers were developed aiming to improve the conformation control using hydrogen bonding, stereocenter, and a bridging group. Nuclear magnetic resonance and circular dichroism spectroscopy were used to compare the conformations of this foldamer series in solution. We determined that using the bridging group and stereocenter in addition to hydrogen bonding significantly improved their folding compared to using hydrogen bonding alone. Furthermore, we developed a robust structure-based computational workflow to identify potential peptidomimetic compounds from a virtual foldamer library using a model of the PPI complex and commercially available software.

Purchased from AmBeed:

Choi, So Ra ; Wang, Hee Myeong ; Shin, Min Hyeon ; Lim, Hyun-Suk ;

Abstract: Steroid receptor coactivator-1 (SRC-1) is a transcription coactivator playing a pivotal role in mediating a wide range of signaling pathways by interacting with related transcription factors and nuclear receptors. Aberrantly elevated SRC-1 activity is associated with cancer metastasis and progression, and therefore, suppression of SRC-1 is emerging as a promising therapeutic strategy. In this study, we developed a novel SRC-1 degrader for targeted degradation of cellular SRC-1. This mol. consists of a selective ligand for SRC-1 and a bulky hydrophobic group. Since the hydrophobic moiety on the protein surface could mimic a partially denatured hydrophobic region of a protein, SRC-1 could be recognized as an unfolded protein and experience the chaperone-mediated degradation in the cells through the ubiquitin-proteasome system (UPS). Our results demonstrate that a hydrophobic-tagged chimeric mol. is shown to significantly reduce cellular levels of SRC-1 and suppress cancer cell migration and invasion. Together, these results highlight that our SRC-1 degrader represents a novel class of therapeutic candidates for targeting cancer metastasis. Moreover, we believe that the hydrophobic tagging strategy would be widely applicable to develop peptide-based protein degraders with enhanced cellular activity.

Keywords: PROTACs ; SRC-1 transcriptional coactivator ; cancer metastasis ; hydrophobic tagging ; proteasomal degradation ; ubiquitination ; ubiquitin–proteasome system

Purchased from AmBeed: ; ;

Alternative Products

Product Details of [ 94790-37-1 ]

CAS No. :94790-37-1
Formula : C11H16F6N5OP
M.W : 379.24
SMILES Code : CN(/C(N(C)C)=[N+]1N=[N+]([O-])C2=CC=CC=C2/1)C.F[P-](F)(F)(F)(F)F
MDL No. :MFCD00075445
InChI Key :UQYZFNUUOSSNKT-UHFFFAOYSA-N
Pubchem ID :2733084

Safety of [ 94790-37-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302+H312-H315-H318-H411
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310
Class:9
UN#:3077
Packing Group:Ⅲ

Calculated chemistry of [ 94790-37-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 24
Num. arom. heavy atoms 9
Fraction Csp3 0.36
Num. rotatable bonds 3
Num. H-bond acceptors 9.0
Num. H-bond donors 0.0
Molar Refractivity 79.02
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

67.85 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.26
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

6.88
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.11
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.68

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.58
Solubility 0.000987 mg/ml ; 0.0000026 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-6.43
Solubility 0.000139 mg/ml ; 0.000000368 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.04
Solubility 3.43 mg/ml ; 0.00906 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.88 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 1.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 3.51

Application In Synthesis of [ 94790-37-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 94790-37-1 ]

[ 94790-37-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6624-49-3 ]
  • [ 94790-37-1 ]
  • isoquinoline-3-carboxylic acid benzotriazol-1-yl ester [ No CAS ]
  • 2
  • [ 1005780-53-9 ]
  • [ 94790-37-1 ]
  • [ 475-11-6 ]
  • [ 1005784-67-7 ]
YieldReaction ConditionsOperation in experiment
5% With benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; water; ethyl acetate; N,N-dimethyl-formamide; Example 262 Production of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1-methyl-L-prolinamide A mixture of 1-methyl-L-proline (170 mg, 1.3 mmol), N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (210 mg, 0.65 mmol), 1-hydroxybenzotriazole (175 mg, 1.3 mmol), O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (490 mg, 1.3 mmol), N,N-diisopropylethylamine (330 mg, 2.6 mmol) and N,N-dimethylformamide (15 mL) was stirred at room temperature for 18 hr, and then at 40 C. for 4 hr. The solvent was evaporated under reduced pressure, ethyl acetate/tetrahydrofuran and water were added to the residue, the aqueous layer was extracted with ethyl acetate/tetrahydrofuran (*4). Combined organic layer was washed with saturated brine, dried over anhydrous sodium sulfate, and filtrated. The filtrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (methanol/ethyl acetate=0/100?10/90) to give the title compound (15 mg, 5%) as a white solid. 1H-NMR (DMSO-d6, 300 MHz) delta 0.76-0.84 (4H, m), 1.69-1.86 (3H, m), 1.87-1.99 (1H, m), 2.11-2.22 (1H, m), 2.23 (3H, s), 2.38 (1H, d, J=8.0 Hz), 2.43 (3H, s), 2.95 (1H, dd, J=10.0, 4.7 Hz), 3.16 (1H, dd, J=7.4, 4.7 Hz), 6.95 (1H, dd, J=8.3, 2.7 Hz), 7.02 (1H, d, J=9.5 Hz), 7.29 (1H, d, J=8.3 Hz), 7.77 (1H, d, J=2.7 Hz), 7.92 (1H, s), 8.02 (1H, d, J=9.5 Hz), 9.61 (1H, s), 11.07 (1H, s).
  • 3
  • [ 94790-37-1 ]
  • [ 17114-97-5 ]
  • C13H27N3O3*F6P(1-)*H(1+) [ No CAS ]
  • 4
  • [ 35216-39-8 ]
  • [ 94790-37-1 ]
  • [ 505084-59-3 ]
  • 2-(benzotriazol-1-yloxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61.9% With N-ethyl-N,N-diisopropylamine; In chloroform; at 20℃; for 40h; A mixture of 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid (508 mg, 2.25 mmol), 3-methylsulfonylaniline (424 mg, 2.48 mmol), HBTU (854 mg, 2.25 mmol) and DIPEA (981 pL, 5.63 mmol) in chloroform (10 mL) was stirred at room temperature for 40 h. The solvent was removed under a stream of N2, and the residue treated with water/MeOH (5: 1). This mixture was briefly sonicated then stirred at room temperature for 24 h. The resulting precipitate was collected by filtration, washed with water and dried under vacuum to give 2-(benzotriazol-l-yloxy)-N-(3- methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (665 mg, 1.39 mmol, 61.9% yield) as a beige solid. MS, ES+ m/z 448.0 [M+H]+.1H-NMR (400 MHz, DMSO-r e) d 11.37 (s, 1 H), 8.88 (d, J=2.27 Hz, 1 H), 8.72 (d, J= 1.01 Hz, 1 H), 8.43 (s, 1 H), 8.20 (d, J=8.59 Hz, 1 H), 8.03 - 8.07 (m, 1 H), 7.83 (d, J=8.59 Hz, 1 H), 7.67 - 7.77 (m, 3 H), 7.54 - 7.58 (m, 1 H), 3.25 (s, 3 H).
 

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