SN2

5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE

Created: 2003-03-11
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count34
Aromatic Bond Count6
2D diagram of SN2
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
Systematic Name (OpenEye OEToolkits)5-[bis(2-chloroethyl)amino]-2,4-dinitro-benzamide
FormulaC11 H12 Cl2 N4 O5
Molecular Weight351.143
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c1c(cc(N(CCCl)CCCl)c(c1)[N+]([O-])=O)C(=O)N
SMILESCACTVS3.341NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChIInChI1.03 InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKeyInChI1.03 DQMALWRRERBILB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03228 
Name5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide
Groups experimental
Synonyms5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Oxygen-insensitive NAD(P)H nitroreductaseMDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIV...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

Related Resource References

Resource NameReference
PubChem 126690
ChEMBL CHEMBL281812