ID: ALA3981916
Chembl Id: CHEMBL3981916
Cas Number: 928825-79-0
PubChem CID: 16051224
Max Phase: Preclinical
Molecular Formula: C14H9F3N4O3S2
Molecular Weight: 402.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12)C(F)(F)F
Standard InChI: InChI=1S/C14H9F3N4O3S2/c15-14(16,17)12(22)20-9-3-4-10(8-2-1-5-18-11(8)9)26(23,24)21-13-19-6-7-25-13/h1-7H,(H,19,21)(H,20,22)
Standard InChI Key: VJTCJVQNMYBFQI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.38 | Molecular Weight (Monoisotopic): 402.0068 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.01 | CX LogP: 2.33 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -2.14 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
