ID: ALA3678192
Chembl Id: CHEMBL3678192
PubChem CID: 90034810
Max Phase: Preclinical
Molecular Formula: C19H11ClF4N2O3
Molecular Weight: 426.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc[nH]c(=O)c1)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1Cl
Standard InChI: InChI=1S/C19H11ClF4N2O3/c20-14-8-11(21)2-4-16(14)29-15-3-1-10(19(22,23)24)7-13(15)18(28)26-12-5-6-25-17(27)9-12/h1-9H,(H2,25,26,27,28)
Standard InChI Key: BVWMEUDWRCWKGL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 426.75 | Molecular Weight (Monoisotopic): 426.0394 | AlogP: 5.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.42 | CX Basic pKa: ┄ | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.53 |
| 1. (2015) Pyridone amides as modulators of sodium channels, |
| 2. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
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