ID: ALA3678234
Chembl Id: CHEMBL3678234
PubChem CID: 78323425
Max Phase: Preclinical
Molecular Formula: C20H12F6N2O4
Molecular Weight: 458.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc[nH]c(=O)c1)c1cc(C(F)(F)F)ccc1Oc1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C20H12F6N2O4/c21-19(22,23)11-1-6-16(31-13-2-4-14(5-3-13)32-20(24,25)26)15(9-11)18(30)28-12-7-8-27-17(29)10-12/h1-10H,(H2,27,28,29,30)
Standard InChI Key: UHWLWOOUNBNZHS-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: 458.31 | Molecular Weight (Monoisotopic): 458.0701 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.43 | CX Basic pKa: ┄ | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.14 |
| 1. (2015) Pyridone amides as modulators of sodium channels, |
| 2. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
