Basic Information
| VGSC-DB ID | NA0782 | |
|---|---|---|
| PubChem CID | 44442617 | |
| IUPAC Name | tert-butyl N-[(1R)-2-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-2-oxo-1-phenylethyl]carbamate | |
| Molecular Formula | C29H30N4O4 |
|
| Molecular Weight | 498.6g/mol | |
| IC50/EC50* (nM) | 375 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)N=C(c2ccccc2)c2ccccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H30N4O4/c1-29(2,3)37-28(36)31-24(20-15-9-6-10-16-20)26(34)32-25-27(35)33(4)22-18-12-11-17-21(22)23(30-25)19-13-7-5-8-14-19/h5-18,24-25H,1-4H3,(H,31,36)(H,32,34)/t24-,25+/m1/s1 | |
| InChI Key | JVXLEKMEZQIDPE-RPBOFIJWSA-N | |
| Article DOI | 10.1016/j.bmcl.2007.05.076 | |
| PMID | 17588748 | |
| Authors | Hoyt, SB; London, C; Gorin, D; Wyvratt, MJ; Fisher, MH; Abbadie, C; Felix, JP; Garcia, ML; Li, X; Lyons, KA; McGowan, E; MacIntyre, DE; Martin, WJ; Priest, BT; Ritter, A; Smith, MM; Warren, VA; Williams, BS; Kaczorowski, GJ; Parsons, WH | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 37 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 4.08 | Computed by ADMETlab2.0 |
| logS | -4.89 | Computed by ADMETlab2.0 |
| logD | 3.89 | Computed by ADMETlab2.0 |