N3C

4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE


Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
SynonymsABT-737
Identifiers4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzamide
FormulaC42 H45 Cl N6 O5 S2
Molecular Weight813.427
TypeNON-POLYMER
Isomeric SMILESCN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
InChIInChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
InChIKeyHPLNQCPCUACXLM-PGUFJCEWSA-N

Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count1
Bond Count106
Aromatic Bond Count31

Drug Info: DrugBank

DrugBank IDDB17023 
NameABT-737
Groups investigational
DescriptionAn inhibitor of members of the Bcl‑2 family of apoptosis regulators.[A252977]
Synonyms
  • ABT-737
  • Benzamide, 4-(4-((4'-chloro(1,1'-biphenyl)-2-yl)methyl)-1-piperazinyl)-n-((4-(((1r)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrophenyl)sulfonyl)-
Categories
  • Amides
  • Benzene Derivatives
  • Nitro Compounds
  • Phenols
  • Proto-Oncogene Proteins c-bcl-2
CAS number852808-04-9

Related Resource References

Resource NameReference
Pharos CHEMBL376408
PubChem 11228183
ChEMBL CHEMBL376408