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

Created: 2007-05-01
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count1
Bond Count106
Aromatic Bond Count31
2D diagram of N3C
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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
Systematic Name (OpenEye OEToolkits)4-[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

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
SMILESCACTVS3.341CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
SMILESOpenEye OEToolkits1.5.0CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
Canonical SMILESCACTVS3.341 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
Canonical SMILESOpenEye OEToolkits1.5.0 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 HPLNQCPCUACXLM-PGUFJCEWSA-N

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