333

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

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

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1 entries where 333 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	46
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]PYRIMIDINE
Systematic Name (OpenEye OEToolkits)	4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)pyrimidine
Formula	C₂₀ H₁₄ N₄ O₄
Molecular Weight	374.35
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
SMILES	CACTVS	3.341	C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5
Canonical SMILES	CACTVS	3.341	C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5
InChI	InChI	1.03	InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
InChIKey	InChI	1.03	XPXGYINSBORUMM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07008
Name	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE
Groups	experimental
Synonyms	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

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