Basic Information
| NavDB ID | NA5817 | |
|---|---|---|
| PubChem CID | 155535618 | |
| ChEMBL ID | CHEMBL4472095 | |
| IUPAC Name | N-cyclopropylsulfonyl-1-methyl-3-[(1R,3R)-3-methylcyclopentyl]indole-6-carboxamide | |
| Molecular Formula | C19H24N2O3S |
|
| Molecular Weight | 360.5 | |
| IC50/EC50* (nM) | 509 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | C[C@@H]1CC[C@@H](c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H24N2O3S/c1-12-3-4-13(9-12)17-11-21(2)18-10-14(5-8-16(17)18)19(22)20-25(23,24)15-6-7-15/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H,20,22)/t12-,13-/m1/s1 | |
| InChI Key | LSTKSEATDGHIEL-CHWSQXEVSA-N | |
| Article DOI | 10.1016/j.bmcl.2018.12.013 | |
| PMID | 30638874 | |
| Authors | Wu, YJ; Venables, B; Guernon, J; Chen, J; Sit, SY; Rajamani, R; Knox, RJ; Matchett, M; Pieschl, RL; Herrington, J; Bristow, LJ; Meanwell, NA; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 3.40 | Computed by ADMETlab3.0 |
| logS | -4.54 | Computed by ADMETlab3.0 |
| logD | 3.03 | Computed by ADMETlab3.0 |
| pKa_acidic | 6.82 | Computed by ADMETlab3.0 |
| pKa_basic | 3.50 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.07 | Computed by ADMETlab3.0 |
| T1/2 | 0.90 | Computed by ADMETlab3.0 |