ID: ALA3678228
Chembl Id: CHEMBL3678228
PubChem CID: 78319968
Max Phase: Preclinical
Molecular Formula: C18H11Cl2FN2O3
Molecular Weight: 393.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc[nH]c(=O)c1)c1cc(Cl)ccc1Oc1ccc(F)cc1Cl
Standard InChI: InChI=1S/C18H11Cl2FN2O3/c19-10-1-3-15(26-16-4-2-11(21)8-14(16)20)13(7-10)18(25)23-12-5-6-22-17(24)9-12/h1-9H,(H2,22,23,24,25)
Standard InChI Key: ZRKHPQPMAITAEP-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: 393.20 | Molecular Weight (Monoisotopic): 392.0131 | AlogP: 4.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.41 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.56 |
| 1. (2015) Pyridone amides as modulators of sodium channels, |
| 2. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
