ID: ALA3901010
Chembl Id: CHEMBL3901010
PubChem CID: 118126630
Max Phase: Preclinical
Molecular Formula: C20H17ClFN2O7P
Molecular Weight: 482.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(F)ccc1Oc1cc(Cl)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1
Standard InChI: InChI=1S/C20H17ClFN2O7P/c1-12-8-14(22)3-5-17(12)31-18-9-13(21)2-4-16(18)20(26)23-15-6-7-24(19(25)10-15)11-30-32(27,28)29/h2-10H,11H2,1H3,(H,23,26)(H2,27,28,29)
Standard InChI Key: HOUHLQUOFFLPND-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: 482.79 | Molecular Weight (Monoisotopic): 482.0446 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.47 | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: -0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.25 |
| 1. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source(1):
