391

4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

Created:	2007-02-07
Last modified:	2011-06-04

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1 entries where 391 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	24

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Chemical Component Summary
Name	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE
Systematic Name (OpenEye OEToolkits)	4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)-6-methyl-pyrimidine
Formula	C₂₁ H₁₆ N₄ O₄
Molecular Weight	388.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)nc(c3)C)cc5OC4
SMILES	CACTVS	3.341	Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5c(c4)OCO5
Canonical SMILES	CACTVS	3.341	Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5c(c4)OCO5
InChI	InChI	1.03	InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChIKey	InChI	1.03	QQBNDYARFVOEGW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07029
Name	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE
Groups	experimental
Synonyms	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	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