| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983681
Max Phase: Preclinical
Molecular Formula: C23H16FN7O3
Molecular Weight: 457.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(-c2nnn[nH]2)c1
Standard InChI: InChI=1S/C23H16FN7O3/c1-33-19-12-14(24)9-10-18(19)34-23-20(26-16-7-2-3-8-17(16)27-23)22(32)25-15-6-4-5-13(11-15)21-28-30-31-29-21/h2-12H,1H3,(H,25,32)(H,28,29,30,31)
Standard InChI Key: LJIIVBUCWJJAMS-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 457.43 | Molecular Weight (Monoisotopic): 457.1299 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.80 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 2.54 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.79 |
References
| 1. (2015) Substituted quinoxalines as sodium channel modulators, |
Source
Source(1):