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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2 entries where N3C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	101
Chiral Atom Count	1
Bond Count	106
Aromatic Bond Count	31

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Chemical Component Summary
Name	4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
Synonyms	ABT-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
Formula	C₄₂ H₄₅ Cl N₆ O₅ S₂
Molecular Weight	813.427
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
SMILES	CACTVS	3.341	CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
Canonical SMILES	CACTVS	3.341	CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HPLNQCPCUACXLM-PGUFJCEWSA-N

Drug Info: DrugBank

DrugBank ID	DB17023
Name	ABT-737
Groups	investigational
Description	An 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 Sulfones Sulfur Compounds
CAS number	852808-04-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Apoptosis regulator Bcl-2	MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFS...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682