041

2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL

Created: 2004-08-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count0
Bond Count32
Aromatic Bond Count17
2D diagram of 041
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Chemical Component Summary

Name2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
Systematic Name (OpenEye OEToolkits)7-ethenyl-2-(3-fluoro-4-hydroxy-phenyl)-1,3-benzoxazol-5-ol
FormulaC15 H10 F N O3
Molecular Weight271.243
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3
SMILESCACTVS3.341Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3
SMILESOpenEye OEToolkits1.5.0C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O
Canonical SMILESCACTVS3.341 Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3
Canonical SMILESOpenEye OEToolkits1.5.0 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O
InChIInChI1.03 InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKeyInChI1.03 MQIMZDXIAHJKQP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06832 
NamePrinaberel
Groups investigational
DescriptionPrinaberel is an estrogen receptor beta agonist.
SynonymsPrinaberel
CategoriesReceptors, Estrogen, agonists
CAS number524684-52-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Estrogen receptor betaMDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...unknown
Nuclear receptor coactivator 1MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELL...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 CHEMBL450940
PubChem 656954
ChEMBL CHEMBL450940