Basic Information
| VGSC-DB ID | NA0261 | |
|---|---|---|
| PubChem CID | 10315032 | |
| IUPAC Name | 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine | |
| Molecular Formula | C22H31N3 |
|
| Molecular Weight | 337.5g/mol | |
| IC50/EC50* (nM) | 620 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | CCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)C(=N)N)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24) | |
| InChI Key | PCNGUPKDPXYTLZ-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm980124a | |
| PMID | 9685245 | |
| Authors | Maillard, MC; Perlman, ME; Amitay, O; Baxter, D; Berlove, D; Connaughton, S; Fischer, JB; Guo, JQ; Hu, LY; McBurney, RN; Nagy, PI; Subbarao, K; Yost, EA; Zhang, L; Durant, GJ | |
| Institution | Cambridge NeuroScience Inc | |
Calculated Properties
| Heavy Atom Count | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 1 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 5.4 | Computed by ADMETlab2.0 |
| logS | -3.38 | Computed by ADMETlab2.0 |
| logD | 4.41 | Computed by ADMETlab2.0 |