Basic Information
| VGSC-DB ID | NA1231 | |
|---|---|---|
| PubChem CID | 46841788 | |
| IUPAC Name | 4-[2-(5-amino-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | |
| Molecular Formula | C18H11ClF4N6O3S2 |
|
| Molecular Weight | 534.9g/mol | |
| IC50/EC50* (nM) | 8 | |
| Target | Nav1.7 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | Nc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27) | |
| InChI Key | LRAAZMNBUIISTO-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.7b00598 | |
| PMID | 28682065 | |
| Authors | Swain, NA; Batchelor, D; Beaudoin, S; Bechle, BM; Bradley, PA; Brown, AD; Brown, B; Butcher, KJ; Butt, RP; Chapman, ML; Denton, S; Ellis, D; Galan, SRG; Gaulier, SM; Greener, BS; de Groot, MJ; Glossop, MS; Gurrell, IK; Hannam, J; Johnson, MS; Lin, Z; Markworth, CJ; Marron, BE; Millan, DS; Nakagawa, S; Pike, A; Printzenhoff, D; Rawson, DJ; Ransley, SJ; Reister, SM; Sasaki, K; Storer, RI; Stupple, PA; West, CW | |
| Institution | Icagen Inc | |
Calculated Properties
| Heavy Atom Count | 34 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.82 | Computed by ADMETlab2.0 |
| logS | -4.75 | Computed by ADMETlab2.0 |
| logD | 1.85 | Computed by ADMETlab2.0 |