AFI

2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE

Created: 2004-01-06
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count48
Aromatic Bond Count12
2D diagram of AFI
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Chemical Component Summary

Name2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE
Systematic Name (OpenEye OEToolkits)2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-naphthalen-1-one
FormulaC22 H19 Cl O3
Molecular Weight366.837
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC(c1ccc(Cl)cc1)CC2
SMILESCACTVS3.341OC1=C(O)[C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
Canonical SMILESCACTVS3.341 OC1=C(O)[C](=[C@@]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
InChIInChI1.03 InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/t13-
InChIKeyInChI1.03 HKIDMHSZRQSXJE-RNMGOYHCSA-N

Drug Info: DrugBank

DrugBank IDDB04281 
Name2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone
Groups experimental
Synonyms2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

Drug Targets

NameTarget SequencePharmacological ActionActions
Dihydroorotate dehydrogenase (quinone), mitochondrialMAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLD...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