Basic Information
| VGSC-DB ID | NA0091 | |
|---|---|---|
| PubChem CID | 64143 | |
| IUPAC Name | (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide | |
| Molecular Formula | C32H45N3O4S |
|
| Molecular Weight | 567.8g/mol | |
| IC50/EC50* (nM) | 79433 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | |
| Category | Small molecules | |
| InChI | InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 | |
| InChI Key | QAGYKUNXZHXKMR-HKWSIXNMSA-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 | |
Calculated Properties
| Heavy Atom Count | 40 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 5.41 | Computed by ADMETlab2.0 |
| logS | -4.13 | Computed by ADMETlab2.0 |
| logD | 4.82 | Computed by ADMETlab2.0 |