BFI

2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE

Created:2003-07-07
Last modified:  2020-06-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count1
Bond Count42
Aromatic Bond Count12
2D diagram of BFI

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
SynonymsMINALRESTAT
Systematic Name (OpenEye OEToolkits)(4R)-2-[(4-bromo-2-fluoro-phenyl)methyl]-6-fluoro-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
FormulaC19 H11 Br F2 N2 O4
Molecular Weight449.202
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1ccc(c(F)c1)CN4C(=O)c2ccc(F)cc2C3(C(=O)NC(=O)C3)C4=O
SMILESCACTVS3.341Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C]4(CC(=O)NC4=O)c2c1
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1F)C3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
Canonical SMILESCACTVS3.341 Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]4(CC(=O)NC4=O)c2c1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1F)[C@@]3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
InChIInChI1.03 InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
InChIKeyInChI1.03 BMHZAHGTGIZZCT-LJQANCHMSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07450 
Name(R)-minalrestat
Groups experimental
Synonyms(R)-minalrestat

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Aldo-keto reductase family 1 member B1MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ...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 CHEMBL292963
PubChem 447950
ChEMBL CHEMBL292963
CCDC/CSD HEMVIE