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Chemical Structure| 3959-07-7 Chemical Structure| 3959-07-7

Structure of 3959-07-7

Chemical Structure| 3959-07-7

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CAS No.: 3959-07-7

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Product Citations

Product Citations      Show More

Diana M. Soto-Martínez ; Garrett D. Clements ; John E. Díaza, Joy Becher ; Robert C. Reynoldsb, Christina Ochsenbauer ; Timothy S. Snowden ;

Abstract: The von Hippel-Lindau (VHL) protein serves as the substrate recognition subunit of the multi-subunit Cullin-2 RING E3 ubiquitin ligase (CRL2VHL), which regulates intracellular concentrations of hypoxia inducible factors (HIFs) through a ubiquitin proteasome system (UPS) cascade. Strategic recruitment of CRL2VHL by bi- or trifunctional targeted protein degraders (e.g., PROTACs?) offers the prospect of promoting aberrant polyubiquitination and ensuing proteasomal degradation of disease-related proteins. Non-peptidic, L-hydroxyproline-bearing VHL ligands such as VH032 (1) and its chiral benzylic amine analog Me-VH032 (2), are functional components of targeted protein degraders commonly employed for this purpose. Herein, we compare two approaches for the preparation of 1 and 2 primarily highlighting performance differences between Pd(OAc)2 and Pd-PEPPSI-IPr for the key C–H arylation of 4-methylthiazole. Results from this comparison prompted the development of a unified, five-step route for the preparation of either VH032 (1) or Me-VH032 (2) in multigram quantities, resulting in yields of 56% and 61% for 1 and 2, respectively. Application of N-Boc-L-4-hydroxyproline rather than N-tert-butoxycarbonyl to shield the benzylic amine during the coupling step enhances step economy. Additionally, we identified previously undisclosed minor byproducts generated during arylation steps along with observations from amine deprotection and amidation reaction steps that may prove helpful not only for the preparation of 1 and 2, but for other VHL recruiting ligands, as well.

Purchased from AmBeed: ; ; ; ; ; ; 3959-07-7

Robert Kaw?cki ;

Abstract: N-Sulfenylimines (sulfenimines, thiooximes, N-alkylidenesulfenamides) were efficiently synthesized through the reaction of primary amines and disulfides with NBS or bromine. This reaction can be carried out in an open flask at room temperature without the need for any transition-metal-containing additives. The use of thiols instead of disulfides gave similar results. A wide range of amines were reacted with aryl and alkyldisulfides, resulting in the formation of sulfenimines in a yield of 44–99%.

Alternative Products

Product Details of [ 3959-07-7 ]

CAS No. :3959-07-7
Formula : C7H8BrN
M.W : 186.05
SMILES Code : NCC1=CC=C(Br)C=C1
MDL No. :MFCD00047931
InChI Key :XRNVSPDQTPVECU-UHFFFAOYSA-N
Pubchem ID :77571

Safety of [ 3959-07-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3259
Packing Group:Ⅱ

Computational Chemistry of [ 3959-07-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 41.82
TPSA ?

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

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.82
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

1.92
Log Po/w (WLOGP)?

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

1.76
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.

2.3
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

2.13
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.99

Water Solubility

Log S (ESOL):?

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

-2.63
Solubility 0.436 mg/ml ; 0.00234 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-2.09
Solubility 1.51 mg/ml ; 0.00813 mol/l
Class?

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

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

-3.3
Solubility 0.0941 mg/ml ; 0.000506 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

 High
BBB permeant?

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

 Yes
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

 No
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.

-6.07 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

 0.0
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

 2.0
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

0.0 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<1.0
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)

 1.0

Application In Synthesis of [ 3959-07-7 ]

* 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 [ 3959-07-7 ]

[ 3959-07-7 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 389602-62-4 ]
  • [ 3959-07-7 ]
  • [ 68957-94-8 ]
  • [ 389601-54-1 ]
YieldReaction ConditionsOperation in experiment
51% With 4-methyl-morpholine; In dichloromethane; EXAMPLE 48 N-(4-Bromophenylmethyl)-3-(4'-trifluoromethylbiphenyl-2-carbonylamino)-benzoic acid amide Prepared analogously to Example 7 from 3-(4'-trifluoromethylbiphenyl-2-carbonylamino)-benzoic acid and 4-bromobenzylamine in dichloromethane with the addition of propanephosphonic acid cycloanhydride and N-methylmorpholine. Yield:51% of theory Rf value:0.64 (silica gel; dichloromethane/ethanol=9:1)
  • 2
  • [ 57595-23-0 ]
  • [ 3959-07-7 ]
  • [ 1186091-01-9 ]
YieldReaction ConditionsOperation in experiment
With triethylamine;acetic acid; In ethanol; for 2h;Reflux; To a solution of methyi-4-oxo-tetrahydrofuro-3-carboxylate (1.0 g, 6.94 mmol) in ethanol (16 niL) was added 4-bromobenzylamme (1.621 g5 7.29 mmol) followed by triethylamine (0.919 niL, 6.59 mmol) and acetic acid (0.119 mL, 2.082 mmol). The mixture was refluxed for 2 h. The mixture was concentrated in vacuo, taken up in EtOAc (30 mL) and water (30 mL). The <n="35"/>organic layer was then washed with saturated NaHCC>3 (20 mL). The aqueous layer was then extracted with EtOAc (3 x 40 mL) and the combined organic extracts were washed with water (30 mL) and brine (30 mL), dried over Na2SC>4 and concentrated in vacuo to give a brown oil which solidified over time to an oily brown solid, which was taken on crude to the next reaction.
  • 3
  • [ 3959-07-7 ]
  • [ 2105-96-6 ]
  • 4-((4-bromobenzyl)amino)-3-nitrophenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 90℃; for 64h; Step A: 4-((4-Bromobenzyl)amino)-3-nitrophenol To a solution of <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (20 g, 127 mmol) in acetonitrile (50 mL) were added 4-(bromophenyl)methanamine (23.7 g, 127 mmol) followed by DIPEA (44 mL, 255 mmol). The mixture was heated to 90° C. for 64 h. The mixture was cooled to RT and concentrated to dryness. The residue was dissolved in DCM (500 mL) and washed with water (2*100 mL). The organics were dried with Na2SO4, filtered and concentrated to dryness. The residue was purified by FCC to afford the title compound. 1H NMR (300 MHz, DMSO-d6) delta 9.37 (s, 1H), 8.41-8.37 (m, 1H), 7.51 (d, J=8.4, 2H), 7.42 (d, J=2.9, 1H), 7.29 (d, J=8.4, 2H), 7.03 (dd, J=9.2, 2.9, 1H), 6.76 (d, J=9.3, 1H), 4.54 (d, J=6.2, 2H).
  • 4
  • [ 2815-95-4 ]
  • [ 3959-07-7 ]
  • 3-(benzo[d][1,3]dioxol-5-yl)-N-(4-bromo-benzyl)propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% General procedure: A solution of 1,3-benzodioxole-5-propanoic acid (20mmol) in anhydrous DMF (30ml) was treated with PyBOP (22mmol) followed by DIEPA (60mmol). After stirring at room temperature for 20 min, the corresponding amine (20mmol) was added, and the solution was stirred at room temperature overnight. The reaction was diluted with dichloromethane (100 ml) and water (100 ml). The layers were separated and the organic layer was washed with water (3 x 25 ml). The combined aqueous washes were then back-extracted with dichloromethane (50 ml), The combined organic layers were washed with brine (50 ml) and dried over magnesium sulfate, filtered and finally evaporated in vacuo. The crude material was purified by column chromatography over silica gel(dichloromethane/methanol: 100/0 to 92/8) to give the title compound (2a-2f).
  • 5
  • [ 30982-08-2 ]
  • [ 3959-07-7 ]
  • C17H18BrNO4 [ No CAS ]
  • 6
  • [ 3959-07-7 ]
  • [ 762-21-0 ]
  • 5,5-dimethyl-3-(4-methyl-benzylamino)cyclohex-2-enone [ No CAS ]
  • 1-(4-bromobenzyl)-4-hydroxy-5-oxo-2-p-tolyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid ethyl ester [ No CAS ]
  • [ 873-95-0 ]
YieldReaction ConditionsOperation in experiment
64% With tert.-butylhydroperoxide; copper diacetate; In water; at 30℃; for 12h; General procedure: A mixture of N-benzyl enaminoketone (1.0 mmol), di-alkylacetylenedicarboxylate (1.0 mmol), benzyl amine (1.0 mmol), Cu(OAc)2 (8 mol%) and TBHP (4.0 mmol, 0.56 mL of a 70% aqueous solution) in water (0.5 mL) was stirred at 30 C for 12 h under air. The reaction progress was monitored by TLC. After completion of the reaction, the solid was filtrated out and washed with hot ethyl acetate. Finally the solvent of the filtrate was removed under vacuum and the resulting crude product was purified by column chromatography over 60-120 mesh silica gel [ethyl acetate/petroleum ether (60-80 C)].
  • 7
  • [ 3959-07-7 ]
  • 3-(4-bromobenzylamino)-5,5-dimethylcyclohex-2-enone [ No CAS ]
  • [ 762-42-5 ]
  • 1-(4-bromobenzyl)-2-(4-bromophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester [ No CAS ]
  • [ 873-95-0 ]
YieldReaction ConditionsOperation in experiment
72% With tert.-butylhydroperoxide; copper diacetate; In water; at 30℃; for 12h; General procedure: A mixture of N-benzyl enaminoketone (1.0 mmol), di-alkylacetylenedicarboxylate (1.0 mmol), benzyl amine (1.0 mmol), Cu(OAc)2 (8 mol%) and TBHP (4.0 mmol, 0.56 mL of a 70% aqueous solution) in water (0.5 mL) was stirred at 30 C for 12 h under air. The reaction progress was monitored by TLC. After completion of the reaction, the solid was filtrated out and washed with hot ethyl acetate. Finally the solvent of the filtrate was removed under vacuum and the resulting crude product was purified by column chromatography over 60-120 mesh silica gel [ethyl acetate/petroleum ether (60-80 C)].
  • 8
  • [ 3959-07-7 ]
  • [ 1569-16-0 ]
  • 9-(4-bromophenyl)imidazo[1,5-a][1,8]naphthyridine [ No CAS ]
  • 9
  • [ 3959-07-7 ]
  • [ 13790-39-1 ]
  • N-((4-bromophenyl)methyl)-6,7-dimethoxyquinazolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With potassium carbonate; In acetonitrile; at 80℃; for 16h; To a solution of <strong>[13790-39-1]4-chloro-6,7-dimethoxyquinazoline</strong> (1.0 g, 4.452 mmol, 1.00 equiv) and l-(4-bromophenyl)methanamine (0.99 g, 5.342 mmol, 1.20 equiv) in acetonitrile (50 mL) was added potassium carbonate (1.85 g, 13.355 mmol, 3.00 equiv). After stirring at 80 C for 16 h, the reaction mixture was cooled to room temperature, diluted with ethyl acetate (100 mL), washed with water and brine, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate (1 :20)) to afford 1.5 g (81%) of N-((4- bromophenyl)methyl)-6,7-dimethoxyquinazolin-4-amine as an white solid.
 

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