Basic Information
| VGSC-DB ID | NA0133 | |
|---|---|---|
| PubChem CID | 443879 | |
| IUPAC Name | 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol | |
| Molecular Formula | C22H31NO |
|
| Molecular Weight | 325.5g/mol | |
| IC50/EC50* (nM) | 31623 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 | |
| InChI Key | OOGJQPCLVADCPB-HXUWFJFHSA-N | |
| Article DOI | 10.1016/j.vascn.2014.07.002 | |
| PMID | 25087753 | |
| Authors | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N | |
| Institution | University of Oxford | |
Calculated Properties
| Heavy Atom Count | 24 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.9 | Computed by ADMETlab2.0 |
| logS | -4.57 | Computed by ADMETlab2.0 |
| logD | 4.25 | Computed by ADMETlab2.0 |