BIA

1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE

Created: 2002-07-12
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of BIA
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Chemical Component Summary

Name1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
SynonymsBIA 3-335
Systematic Name (OpenEye OEToolkits)1-(3,4-dihydroxy-5-nitro-phenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
FormulaC20 H20 F3 N3 O5
Molecular Weight439.385
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c3c(O)c(O)cc(C(=O)CCN2CCN(c1cc(ccc1)C(F)(F)F)CC2)c3
SMILESCACTVS3.341Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F
Canonical SMILESCACTVS3.341 Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F
InChIInChI1.03 InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
InChIKeyInChI1.03 KVIVJQWOYSWCCZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03336 
NameBIA
Groups experimental
SynonymsBIA

Drug Targets

NameTarget SequencePharmacological ActionActions
Catechol O-methyltransferaseMPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLL...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
PubChem 4369285
ChEMBL CHEMBL387347