Basic Information
| NavDB ID | NA0873 | |
|---|---|---|
| PubChem CID | 44447295 | |
| ChEMBL ID | CHEMBL404229 | |
| IUPAC Name | N-[(2R)-3-(2,6-difluorophenyl)-1-oxo-1-[[3-(1-phenylcyclopropyl)imidazo[4,5-b]pyridin-2-yl]methylamino]propan-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide | |
| Molecular Formula | C30H26F5N5O2 |
|
| Molecular Weight | 583.6 | |
| IC50/EC50* (nM) | 540 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)cccc1F)NC(=O)C1(C(F)(F)F)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C30H26F5N5O2/c31-20-8-4-9-21(32)19(20)16-23(39-27(42)28(11-12-28)30(33,34)35)26(41)37-17-24-38-22-10-5-15-36-25(22)40(24)29(13-14-29)18-6-2-1-3-7-18/h1-10,15,23H,11-14,16-17H2,(H,37,41)(H,39,42)/t23-/m1/s1 | |
| InChI Key | QNAWNEAEBOQURR-HSZRJFAPSA-N | |
| Article DOI | 10.1016/j.bmcl.2008.01.047 | |
| PMID | 18243692 | |
| Authors | London, C; Hoyt, SB; Parsons, WH; Williams, BS; Warren, VA; Tschirret-Guth, R; Smith, MM; Priest, BT; McGowan, E; Martin, WJ; Lyons, KA; Li, X; Karanam, BV; Jochnowitz, N; Garcia, ML; Felix, JP; Dean, B; Abbadie, C; Kaczorowski, GJ; Duffy, JL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 42 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 4.07 | Computed by ADMETlab3.0 |
| logS | -5.53 | Computed by ADMETlab3.0 |
| logD | 3.64 | Computed by ADMETlab3.0 |
| pKa_acidic | 8.69 | Computed by ADMETlab3.0 |
| pKa_basic | 5.51 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.34 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.53 | Computed by ADMETlab3.0 |
| T1/2 | 0.68 | Computed by ADMETlab3.0 |