ID: ALA3678173
Chembl Id: CHEMBL3678173
PubChem CID: 86728485
Max Phase: Preclinical
Molecular Formula: C20H14F4N2O3
Molecular Weight: 406.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1cc[nH]c(=O)c1
Standard InChI: InChI=1S/C20H14F4N2O3/c1-11-8-13(21)3-5-16(11)29-17-9-12(20(22,23)24)2-4-15(17)19(28)26-14-6-7-25-18(27)10-14/h2-10H,1H3,(H2,25,26,27,28)
Standard InChI Key: YXHMFJXQQXHKRO-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: 406.33 | Molecular Weight (Monoisotopic): 406.0941 | AlogP: 4.89 | #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: 10.78 | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.42 |
| 1. (2015) Pyridone amides as modulators of sodium channels, |
| 2. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
