FBQ
General
Type : Trifluoro,Transition state analogue,Quinoline,Derivative of Tacrine,Sulfur Compound
Chemical_Nomenclature : 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylthio}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
Canonical SMILES : CC1=NC2=C(C(=CC=C2)F)C(=C1CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O)N
InChI : 1S\/C20H18F4N2O2S\/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24\/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
InChIKey : GPBGHVRNVGXPNM-UHFFFAOYSA-N
Other name(s) : 4-amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline,AC1NRB0N,AC1NRB0K,Aminoquinoline 28,AC1L1C3F,BDBM10504,CTK6C4292
MW : 426.429
Formula : C20H18F4N2O2S
CAS_number :
PubChem : 1723, 5288195, 5288196
UniChem : GPBGHVRNVGXPNM-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : FBQ ligand of proteins in family: ACHE
Stucture : 1HBJ Torpedo californica AChE complexed with reversible inhibitor 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline
Protein : torca-ACHE
References (1)
| Title : A structure-based design approach to the development of novel, reversible AChE inhibitors - Doucet-Personeni_2001_J.Med.Chem_44_3203 |
| Author(s) : Doucet-Personeni C , Bentley PD , Fletcher RJ , Kinkaid A , Kryger G , Pirard B , Taylor A , Taylor R , Taylor J , Viner R , Silman I , Sussman JL , Greenblatt HM , Lewis T |
| Ref : Journal of Medicinal Chemistry , 44 :3203 , 2001 |
| Abstract : Doucet-Personeni_2001_J.Med.Chem_44_3203 |
| ESTHER : Doucet-Personeni_2001_J.Med.Chem_44_3203 |
| PubMedSearch : Doucet-Personeni_2001_J.Med.Chem_44_3203 |
| PubMedID: 11563919 |
| Gene_locus related to this paper: torca-ACHE |