| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937475
Max Phase: Preclinical
Molecular Formula: C19H12F2N4O3S2
Molecular Weight: 446.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12)c1cc(F)ccc1F
Standard InChI: InChI=1S/C19H12F2N4O3S2/c20-11-3-4-14(21)13(10-11)18(26)24-15-5-6-16(12-2-1-7-22-17(12)15)30(27,28)25-19-23-8-9-29-19/h1-10H,(H,23,25)(H,24,26)
Standard InChI Key: VBZDSPWJTVIKAH-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: 446.46 | Molecular Weight (Monoisotopic): 446.0319 | AlogP: 4.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.05 | 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: 1.02 | CX LogP: 3.34 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -2.47 |
References
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source
Source(1):