| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3977123
Max Phase: Preclinical
Molecular Formula: C22H17F6N2O8P
Molecular Weight: 582.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1ccn(COP(=O)(O)O)c(=O)c1
Standard InChI: InChI=1S/C22H17F6N2O8P/c1-36-18-9-13(23)3-5-16(18)38-17-8-12(21(24,25)22(26,27)28)2-4-15(17)20(32)29-14-6-7-30(19(31)10-14)11-37-39(33,34)35/h2-10H,11H2,1H3,(H,29,32)(H2,33,34,35)
Standard InChI Key: ZCXGCDNJLPZWRE-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type X alpha subunit 425 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 582.35 | Molecular Weight (Monoisotopic): 582.0627 | AlogP: 4.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.32 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.47 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: -0.07 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.84 |
References
| 1. (2015) Prodrugs of pyridone amides useful as modulators of sodium channels, |
Source
Source(1):