ChemSpider 2D Image | BMS-509744 | C32H41N5O4S2

BMS-509744

  • Molecular FormulaC32H41N5O4S2
  • Average mass623.829 Da
  • Monoisotopic mass623.260010 Da
  • ChemSpider ID9642564

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

439575-02-7 [RN]
Benzamide, N-[5-[[5-[(4-acetyl-1-piperazinyl)carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[[(1,2,2-trimethylpropyl)amino]methyl]- [ACD/Index Name]
BMS-509744
N-[5-({5-[(4-Acetyl-1-piperazinyl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-{[(3,3-dimethyl-2-butanyl)amino]methyl}benzamid [German] [ACD/IUPAC Name]
N-[5-({5-[(4-Acetyl-1-piperazinyl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-{[(3,3-dimethyl-2-butanyl)amino]methyl}benzamide [ACD/IUPAC Name]
N-[5-({5-[(4-Acétyl-1-pipérazinyl)carbonyl]-4-méthoxy-2-méthylphényl}sulfanyl)-1,3-thiazol-2-yl]-4-{[(3,3-diméthyl-2-butanyl)amino]méthyl}benzamide [French] [ACD/IUPAC Name]
N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-{[(3,3-dimethylbutan-2-yl)amino]methyl}benzamide
[439575-02-7]
acetic acid, ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)
BMS 509744
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5V7VG25953 [DBID]
UNII:5V7VG25953 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      BMS-509744 is a cell-permeable aminothioaryl-thiazolo compound that potently inhibits ITK kinase activity (IC50 = 19 nM; [ATP] = 1 ?M) in an ATP-competitive manner by stabilizing ITK activation loop in a substrate-blocking, inactive conformation, inhibiting Fyn, IR, Lck, Btk only at much higher concentrations (IC50 ?1.1 ?M) and exhibiting little or no activity against 14 other kinases (IC50 ?11 ?M).; IC50 value: 19 nM; Target: Itk kinase; nhibits ITK-dependent cellular signaling (IC50 <300 nM against ?CD3-stimulated PLC?1 Tyr phosphorylation and Ca2+ mobilization in Jurkat cells) in vitro and alleviate OVA challenge-induced airway leukocytes infiltration (ED50 = 25 mg/kg s.c.) in OVA-sensitized mice in vivo. MedChem Express HY-11092
      Enzymes Tocris Bioscience 5009
      ITK Tocris Bioscience 5009
      Itk MedChem Express HY-11092
      Kinases Tocris Bioscience 5009
      Potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitor (IC50 = 19 nM). Displays 200-fold selectivity over Tec family kinases and 55-fold selectivity over other kinases tested. Redu ces HIV infection of primary CD4+ T cells and attenuates the establishment of HIV infection in vitro. Reduces T cell proliferation and IL-2 production in vitro. Reduces lung inflammation in a mouse mo del of ovalbumin-induced allergy/asthma. Tocris Bioscience 5009
      Potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitor (IC50 = 19 nM). Displays 200-fold selectivity over Tec family kinases and 55-fold selectivity over other kinases tested. Reduces HIV infection of primary CD4+ T cells and attenuates the establishment of HIV infection in vitro. Reduces T cell proliferation and IL-2 production in vitro. Reduces lung inflammation in a mouse model of ovalbumin-induced allergy/asthma. Tocris Bioscience 5009
      Potent and selective ITK inhibitor Tocris Bioscience 5009
      Protein Tyrosine Kinase/RTK MedChem Express HY-11092
      Protein Tyrosine Kinase/RTK; MedChem Express HY-11092

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 4.42
ACD/KOC (pH 7.4): 21.00
Polar Surface Area: 157 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 485.8±5.0 cm3

Click to predict properties on the Chemicalize site






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