Basic Information
| VGSC-DB ID | NA0884 | |
|---|---|---|
| PubChem CID | 44448627 | |
| IUPAC Name | [(1R)-1-[(23S)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-23-yl]ethyl] N-phenylcarbamate | |
| Molecular Formula | C30H23N3O3 |
|
| Molecular Weight | 473.5g/mol | |
| IC50/EC50* (nM) | 31 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | C[C@@H](OC(=O)Nc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O | |
| Category | Small molecules | |
| InChI | InChI=1S/C30H23N3O3/c1-16(36-30(35)32-17-9-3-2-4-10-17)23-18-11-5-6-12-19(18)25-26-21(15-31-29(26)34)24-20-13-7-8-14-22(20)33-28(24)27(23)25/h2-14,16,23,33H,15H2,1H3,(H,31,34)(H,32,35)/t16-,23+/m1/s1 | |
| InChI Key | BHLDSZDBKQRXCQ-MWTRTKDXSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.03.043 | |
| PMID | 28385504 | |
| Authors | Wu, W; Li, Z; Yang, G; Teng, M; Qin, J; Hu, Z; Hou, L; Shen, L; Dong, H; Zhang, Y; Li, J; Chen, S; Tian, J; Zhang, J; Ye, L | |
| Institution | WuXi AppTec (Shanghai) Co. Ltd | |
Calculated Properties
| Heavy Atom Count | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 7 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 5.96 | Computed by ADMETlab2.0 |
| logS | -7.42 | Computed by ADMETlab2.0 |
| logD | 3.92 | Computed by ADMETlab2.0 |