ID: ALA3968604
Chembl Id: CHEMBL3968604
PubChem CID: 118126603
Max Phase: Preclinical
Molecular Formula: C21H17F4N2O7P
Molecular Weight: 516.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1
Standard InChI: InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-4-2-13(21(23,24)25)9-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32)
Standard InChI Key: OSCBQHPCUKAFNW-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: 516.34 | Molecular Weight (Monoisotopic): 516.0710 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.47 | CX Basic pKa: ┄ | CX LogP: 3.21 | CX LogD: -0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.16 |
| 1. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
