ChemSpider 2D Image | Venetoclax | C45H50ClN7O7S

Venetoclax

  • Molecular FormulaC45H50ClN7O7S
  • Average mass868.439 Da
  • Monoisotopic mass867.318115 Da
  • ChemSpider ID29315017

More details:






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

1257044-40-8 [RN]
4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorophényl)-4,4-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-({3-nitro-4-[(tétrahydro-2H-pyran-4-ylméthyl)amino]phényl}sulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamid [German] [ACD/IUPAC Name]
9925
ABT 199
ABT199
ABT-199
Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)- [ACD/Index Name]
GDC 0199
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2141
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2141
      no pictogram Axon Medchem 2141
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2141
      Warning Axon Medchem 2141
    • Target Organs:

      Bcl-2 inhibitor TargetMol T2119
    • Chemical Class:

      A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. ChEBI CHEBI:133021
    • Bio Activity:

      ABT-199 (GDC-0199) is a Bcl-2-selective inhibitor with Ki of <0.01 nM, MedChem Express http://www.medchemexpress.com/LX-4211.html
      ABT-199 (GDC-0199) is a Bcl-2-selective inhibitor with Ki of <0.01 nM, >4800-fold more selective versus Bcl-xL and Bcl-w, and no activity to Mcl-1. MedChem Express HY-15531
      ABT-199 (GDC-0199) is a Bcl-2-selective inhibitor with Ki of <0.01 nM, >4800-fold more selective versus Bcl-xL and Bcl-w, and no activity to Mcl-1. ;IC50 Value: <0.01 nM (Ki);Target: Bcl-2 selectiveABT-199 is a potent and selective inhibitor of B-cell lymphoma-2 (BCL-2) family proteins, currently in clinical trials. ABT-199 inhibits the growth of BCL-2-dependent tumors in vivo and spares human platelets. A single dose of ABT-199 in three patients with refractory chronic lymphocytic leukemia resulted in tumor lysis within 24 h. These data indicate that selective pharmacological inhibition of BCL-2 shows promise for the treatment of BCL-2-dependent hematological cancers. MedChem Express HY-15531
      Apoptosis MedChem Express HY-15531
      Apoptosis TargetMol T2119
      Apoptosis; MedChem Express HY-15531
      Bcl-2 TargetMol T2119
      Bcl-2 Family MedChem Express HY-15531

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: 1.644
Molar Refractivity: 234.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 10.88
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 18890.57
ACD/KOC (pH 5.5): 11232.56
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 16901.80
ACD/KOC (pH 7.4): 10050.02
Polar Surface Area: 183 Å2
Polarizability: 92.9±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 647.7±3.0 cm3

Click to predict properties on the Chemicalize site





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