78P

(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium

Created:	2007-10-09
Last modified:	2021-03-01

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	10

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Chemical Component Summary
Name	(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Synonyms	Veliparib
Systematic Name (OpenEye OEToolkits)	2-[(2R)-2-methylpyrrolidin-2-yl]-3H-benzimidazole-4-carboxamide
Formula	C₁₃ H₁₆ N₄ O
Molecular Weight	244.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
SMILES	CACTVS	3.341	C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
SMILES	OpenEye OEToolkits	1.5.0	CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
Canonical SMILES	CACTVS	3.341	C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
InChI	InChI	1.03	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChIKey	InChI	1.03	JNAHVYVRKWKWKQ-CYBMUJFWSA-N

Drug Info: DrugBank

DrugBank ID	DB07232
Name	Veliparib
Groups	investigational
Synonyms	Veliparib 2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimadazole-4-carboxamide (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium 2-((2R)-2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide
Categories	Antineoplastic Agents Antineoplastic and Immunomodulating Agents Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Poly (ADP-ribose) polymerase (PARP) inhibitors Poly(ADP-ribose) Polymerase Inhibitors
ATC-Code	L01XK05
CAS number	912444-00-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Poly [ADP-ribose] polymerase 1	MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPH...	unknown
Poly [ADP-ribose] polymerase 2	MAARRRRSTGGGRARALNESKRVNNGNTAPEDSSPAKKTRRCQRQESKKM...	unknown

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