Basic Information
| NavDB ID | NA0078 | |
|---|---|---|
| PubChem CID | 7594 | |
| ChEMBL ID | CHEMBL77675 | |
| IUPAC Name | 1,2-diphenylguanidine | |
| Molecular Formula | C13H13N3 |
|
| Molecular Weight | 211.26 | |
| IC50/EC50* (nM) | >14000 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | NC(=Nc1ccccc1)Nc1ccccc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) | |
| InChI Key | OWRCNXZUPFZXOS-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 | 16 | 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 | 2 | Computed by RDKit |
| logP | 1.56 | Computed by ADMETlab3.0 |
| logS | -1.90 | Computed by ADMETlab3.0 |
| logD | 1.71 | Computed by ADMETlab3.0 |
| pKa_acidic | 10.07 | Computed by ADMETlab3.0 |
| pKa_basic | 8.14 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.96 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 95.01 | Computed by ADMETlab3.0 |
| T1/2 | 1.21 | Computed by ADMETlab3.0 |