| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3934711
Max Phase: Preclinical
Molecular Formula: C20H14ClFN4O4S2
Molecular Weight: 492.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12
Standard InChI: InChI=1S/C20H14ClFN4O4S2/c21-14-10-12(3-4-15(14)22)30-11-18(27)25-16-5-6-17(13-2-1-7-23-19(13)16)32(28,29)26-20-24-8-9-31-20/h1-10H,11H2,(H,24,26)(H,25,27)
Standard InChI Key: SMKHGQCSIXVCGB-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 |
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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: 492.94 | Molecular Weight (Monoisotopic): 492.0129 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.02 | CX LogP: 3.46 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -2.50 |
References
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source
Source(1):