| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976615
Max Phase: Preclinical
Molecular Formula: C21H17N3O4S2
Molecular Weight: 439.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12
Standard InChI: InChI=1S/C21H17N3O4S2/c25-20(14-28-15-6-2-1-3-7-15)23-18-10-11-19(17-9-5-4-8-16(17)18)30(26,27)24-21-22-12-13-29-21/h1-13H,14H2,(H,22,24)(H,23,25)
Standard InChI Key: SDCQWRYGVULXRA-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated sodium channel 36 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: 439.52 | Molecular Weight (Monoisotopic): 439.0660 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.68 | CX Basic pKa: 0.59 | CX LogP: 3.55 | CX LogD: 2.96 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -2.03 |
References
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source
Source(1):