BEL

2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE

Created:	2003-03-10
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	6

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Chemical Component Summary
Name	2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE
Systematic Name (OpenEye OEToolkits)	5-(bis(2-bromoethyl)amino)-N-(2,3-dioxopropyl)-2,4-dinitro-benzamide
Formula	C₁₄ H₁₄ Br₂ N₄ O₇
Molecular Weight	510.092
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC(=O)CNC(=O)c1cc(N(CCBr)CCBr)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES	CACTVS	3.341	[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
Canonical SMILES	CACTVS	3.341	[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
InChI	InChI	1.03	InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
InChIKey	InChI	1.03	LECLJMCDJUEAKI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04138
Name	5-[Bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
Groups	experimental
Synonyms	2,4-Dinitro,5-[bis(2-bromoethyl)amino]-N-(2',3'-dioxopropyl)benzamide 5-[Bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Oxygen-insensitive NAD(P)H nitroreductase	MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIV...	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