ST8

4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

Created:	2003-05-13
Last modified:	2011-06-04

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1 entries where ST8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
Systematic Name (OpenEye OEToolkits)	4-[[4-amino-6-(cyclohexylmethoxy)-5-nitroso-pyrimidin-2-yl]amino]benzamide
Formula	C₁₈ H₂₂ N₆ O₃
Molecular Weight	370.406
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1ccc(cc1)Nc3nc(c(N=O)c(OCC2CCCCC2)n3)N
SMILES	CACTVS	3.341	NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N
Canonical SMILES	CACTVS	3.341	NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N)Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N
InChI	InChI	1.03	InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
InChIKey	InChI	1.03	YBKLJTXDSBEVRV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08572
Name	4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
Groups	experimental
Synonyms	4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	unknown
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	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