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[ CAS No. 3731-53-1 ] {[proInfo.proName]}

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Chemical Structure| 3731-53-1
Chemical Structure| 3731-53-1
Structure of 3731-53-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Ingraham, Charles H. IV ; Stalinska, Joanna ; Carson, Sean C. , et al. DOI: PubMed ID:

Abstract: Glioblastomas are highly aggressive brain tumors for which therapeutic options are very limited. In a quest for new anti-glioblastoma drugs, we focused on specific structural modifications to the benzoyl-phenoxy-acetamide (BPA) structure present in a common lipid-lowering drug, fenofibrate, and in our first prototype glioblastoma drug, PP1. Here, we propose extensive computational analyses to improve the selection of the most effective glioblastoma drug candidates. Initially, over 100 structural BPA variations were analyzed and their physicochemical properties, such as water solubility (- logS), calculated partition coefficient (ClogP), probability for BBB crossing (BBB_SCORE), probability for CNS penetration (CNS-MPO) and calculated cardiotoxicity (hERG), were evaluated. This integrated approach allowed us to select pyridine variants of BPA that show improved BBB penetration, water solubility, and low cardiotoxicity. Herein the top 24 compounds were synthesized and analyzed in cell culture. Six of them demonstrated glioblastoma toxicity with IC50 ranging from 0.59 to 3.24 μM. Importantly, one of the compounds, HR68, accumulated in the brain tumor tissue at 3.7 ± 0.5 μM, which exceeds its glioblastoma IC50 (1.17 μM) by over threefold.

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Product Details of [ 3731-53-1 ]

CAS No. :3731-53-1 MDL No. :MFCD00006449
Formula : C6H8N2 Boiling Point : No data available
Linear Structure Formula :NH2CH2(C5H4N) InChI Key :TXQWFIVRZNOPCK-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :77317
Synonyms :
Chemical Name :Pyridin-4-ylmethanamine

Calculated chemistry of [ 3731-53-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.91
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -0.14
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.76
Solubility : 18.8 mg/ml ; 0.174 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 115.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.07 mg/ml ; 0.00991 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 3731-53-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3731-53-1 ]

* 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 [ 3731-53-1 ]

[ 3731-53-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3731-53-1 ]
  • [ 16097-62-4 ]
  • 2-[(pyridin-4-ylmethyl)-amino]-6-trifluoromethyl-pyrimidin-4-ol [ No CAS ]
  • 2
  • [ 3731-53-1 ]
  • [ 6971-44-4 ]
  • 3
  • [ 3731-53-1 ]
  • [ 6345-43-3 ]
  • [ 691003-11-9 ]
  • 4
  • [ 3731-53-1 ]
  • [ 57933-83-2 ]
  • [ 42835-25-6 ]
  • [ 195191-84-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; EXAMPLE 3 9-fluoro-6,7-dihydro-5-methyl-N-[(4-pyridyl)methyl]-1-oxo-1H,5H-benzo-[i,j]quinolizine-2-carboxamide <strong>[42835-25-6]Flumequine</strong> (0.46 g) and dichloromethane (16.3 ml) were combined under nitrogen and cooled to 0 C. Triethylamine (0.27 ml) was then added dropwise, followed by isopropenylchloroformate (0.21 ml) and the whole stirred for 60 minutes. 4-(Aminomethyl)pyridine (0.2 ml) was then added and the reaction stirred for 20 h, after which time it was diluted with dichloromethane, washed with water (3 times), dried (MgSO4), concentrated in vacuo and triturated with acetone to give the title compound (0.49 g) as a yellow solid. TLC Rf =0.43 (10% MeOH/CH2 Cl2) m.p.=199-200 C.
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Technical Information

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