| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3890289
Max Phase: Preclinical
Molecular Formula: C21H15ClFN3O4S2
Molecular Weight: 491.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(F)c(Cl)c1)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12
Standard InChI: InChI=1S/C21H15ClFN3O4S2/c22-16-11-13(7-8-17(16)23)30-12-20(27)25-18-5-1-4-15-14(18)3-2-6-19(15)32(28,29)26-21-24-9-10-31-21/h1-11H,12H2,(H,24,26)(H,25,27)
Standard InChI Key: VZOARLYRGACHME-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 |
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Properties
| Molecular Weight: 491.95 | Molecular Weight (Monoisotopic): 491.0177 | AlogP: 4.91 | #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: 6.66 | CX Basic pKa: 0.59 | CX LogP: 4.29 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -2.41 |
References
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source
Source(1):