Basic Information
| VGSC-DB ID | NA1413 | |
|---|---|---|
| PubChem CID | 52948416 | |
| IUPAC Name | 6-(4-chlorophenyl)-N-[(3-morpholin-4-ylpyridin-4-yl)methyl]pyrazine-2-carboxamide | |
| Molecular Formula | C21H20ClN5O2 |
|
| Molecular Weight | 409.9g/mol | |
| IC50/EC50* (nM) | 320 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | O=C(NCc1ccncc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H20ClN5O2/c22-17-3-1-15(2-4-17)18-12-24-13-19(26-18)21(28)25-11-16-5-6-23-14-20(16)27-7-9-29-10-8-27/h1-6,12-14H,7-11H2,(H,25,28) | |
| InChI Key | XODADHNSUQUULV-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmc.2010.09.057 | |
| PMID | 20965738 | |
| Authors | Scanio, MJ; Shi, L; Drizin, I; Gregg, RJ; Atkinson, RN; Thomas, JB; Johnson, MS; Chapman, ML; Liu, D; Krambis, MJ; Liu, Y; Shieh, CC; Zhang, X; Simler, GH; Joshi, S; Honore, P; Marsh, KC; Knox, A; Werness, S; Antonio, B; Krafte, DS; Jarvis, MF; Faltynek, CR; Marron, BE; Kort, ME | |
| Institution | Abbott Laboratories | |
Calculated Properties
| Heavy Atom Count | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 2.87 | Computed by ADMETlab2.0 |
| logS | -3.77 | Computed by ADMETlab2.0 |
| logD | 3.02 | Computed by ADMETlab2.0 |