VGSC-DB ID | NA0109 | |
---|---|---|
PubChem CID | 152946 | |
IUPAC Name | 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid | |
Molecular Formula | C21H24FN3O4 | |
Molecular Weight | 401.4g/mol | |
IC50/EC50* (nM) | 251189 | |
Target | Nav1.5 | |
Binding Site | unknown | |
Organism | Human | |
UniProt Name | SCN5A_HUMAN | |
UniProt ID | Q14524 | |
SMILES | COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | |
Category | Small molecules | |
InChI | InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 | |
InChI Key | FABPRXSRWADJSP-MEDUHNTESA-N | |
Article DOI | 10.1016/j.vascn.2014.07.002 | |
PMID | 25087753 | |
Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
Institution | University of Oxford |
Heavy Atom Count | 29 | Computed by RDKit |
---|---|---|
Ring Count | 5 | Computed by RDKit |
Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
Hydrogen Bond Donor Count | 2 | Computed by RDKit |
Rotatable Bond Count | 4 | Computed by RDKit |
logP | 0.03 | Computed by ADMETlab2.0 |
logS | -4.55 | Computed by ADMETlab2.0 |
logD | 1.19 | Computed by ADMETlab2.0 |