Basic Information
| VGSC-DB ID | NA0007 | |
|---|---|---|
| PubChem CID | 2092 | |
| IUPAC Name | N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide | |
| Molecular Formula | C19H27N5O4 |
|
| Molecular Weight | 389.4g/mol | |
| IC50/EC50* (nM) | 199526 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) | |
| InChI Key | WNMJYKCGWZFFKR-UHFFFAOYSA-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 | 28 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 1.68 | Computed by ADMETlab2.0 |
| logS | -2.29 | Computed by ADMETlab2.0 |
| logD | 2.07 | Computed by ADMETlab2.0 |