Basic Information
| VGSC-DB ID | NA3322 | |
|---|---|---|
| PubChem CID | 76287260 | |
| IUPAC Name | 7-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine | |
| Molecular Formula | C22H21FN4O3S |
|
| Molecular Weight | 440.5g/mol | |
| IC50/EC50* (nM) | >100000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H21FN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3 | |
| InChI Key | PTTQXDBPTFOCMT-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.9b00322 | |
| PMID | 30964988 | |
| Authors | Owen, RM; Blakemore, D; Cao, L; Flanagan, N; Fish, R; Gibson, KR; Gurrell, R; Huh, CW; Kammonen, J; Mortimer-Cassen, E; Nickolls, SA; Omoto, K; Owen, D; Pike, A; Pryde, DC; Reynolds, DS; Roeloffs, R; Rose, C; Stead, C; Takeuchi, M; Warmus, JS; Watson, C | |
| Institution | Pfizer Inc. | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.48 | Computed by ADMETlab2.0 |
| logS | -4.72 | Computed by ADMETlab2.0 |
| logD | 2.65 | Computed by ADMETlab2.0 |