CB1

5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE

Created:	2001-04-06
Last modified:	2020-05-27

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4 entries where CB1 is found as a standalone ligand1 entries where CB1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

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Chemical Component Summary
Name	5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
Synonyms	CB1954; Tretazicar
Systematic Name (OpenEye OEToolkits)	5-(aziridin-1-yl)-2,4-dinitro-benzamide
Formula	C₉ H₈ N₄ O₅
Molecular Weight	252.184
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N
SMILES	CACTVS	3.341	NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Canonical SMILES	CACTVS	3.341	NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI	InChI	1.03	InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey	InChI	1.03	WOCXQMCIOTUMJV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04253
Name	Tretazicar
Groups	investigational
Description	Tretazicar is under investigation in clinical trial NCT00746590 (Study of Anti-tumour Effects and Safety of Prolarix™ in Hepatocellular Carcinoma).
Synonyms	Tretazicar
Categories	Antineoplastic Agents Azirines Prodrugs Radiation-Sensitizing Agents
CAS number	21919-05-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Ribosyldihydronicotinamide dehydrogenase [quinone]	MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPR...	unknown
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