ID: ALA3961030
Chembl Id: CHEMBL3961030
PubChem CID: 118126602
Max Phase: Preclinical
Molecular Formula: C20H15F4N2O7P
Molecular Weight: 502.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccn(COP(=O)(O)O)c(=O)c1)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1
Standard InChI: InChI=1S/C20H15F4N2O7P/c21-13-2-4-15(5-3-13)33-17-6-1-12(20(22,23)24)9-16(17)19(28)25-14-7-8-26(18(27)10-14)11-32-34(29,30)31/h1-10H,11H2,(H,25,28)(H2,29,30,31)
Standard InChI Key: XWWGACAASLFUDK-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: 502.31 | Molecular Weight (Monoisotopic): 502.0553 | AlogP: 4.12 | #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: 2.69 | CX LogD: -0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.11 |
| 1. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
