BRE

2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLIC ACID

Created: 1999-10-01
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count25
2D diagram of BRE
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Chemical Component Summary

Name2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLIC ACID
SynonymsBREQUINAR ANALOG
Systematic Name (OpenEye OEToolkits)6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid
FormulaC23 H16 F N O2
Molecular Weight357.377
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Fc1ccc2nc(c(c(c2c1)C(=O)O)C)c4ccc(c3ccccc3)cc4
SMILESCACTVS3.341Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
SMILESOpenEye OEToolkits1.5.0Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O
Canonical SMILESCACTVS3.341 Cc1c(nc2ccc(F)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O
InChIInChI1.03 InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)
InChIKeyInChI1.03 WYKKHJQZENLZID-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03480 
NameBrequinar Analog
Groups experimental
SynonymsBrequinar Analog

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

Related Resource References

Resource NameReference
Pharos CHEMBL220467
PubChem 1543
ChEMBL CHEMBL220467