| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3962886
Max Phase: Preclinical
Molecular Formula: C22H15FN4O5
Molecular Weight: 434.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(=O)O)nc1
Standard InChI: InChI=1S/C22H15FN4O5/c1-31-18-10-12(23)6-9-17(18)32-21-19(26-14-4-2-3-5-15(14)27-21)20(28)25-13-7-8-16(22(29)30)24-11-13/h2-11H,1H3,(H,25,28)(H,29,30)
Standard InChI Key: QHWBSDKPAXKCMW-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: 434.38 | Molecular Weight (Monoisotopic): 434.1026 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.53 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.13 | CX Basic pKa: 1.06 | CX LogP: 2.47 | CX LogD: 0.48 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.33 |
References
| 1. (2015) Substituted quinoxalines as sodium channel modulators, |
Source
Source(1):