ID: ALA3949876
Chembl Id: CHEMBL3949876
PubChem CID: 16051140
Max Phase: Preclinical
Molecular Formula: C22H19N3O4S2
Molecular Weight: 453.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)c3ccccc23)cc1
Standard InChI: InChI=1S/C22H19N3O4S2/c1-29-16-8-6-15(7-9-16)14-21(26)24-19-10-11-20(18-5-3-2-4-17(18)19)31(27,28)25-22-23-12-13-30-22/h2-13H,14H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: VIWMTXXKYPWEPU-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: 453.55 | Molecular Weight (Monoisotopic): 453.0817 | AlogP: 4.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.39 | 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: 0.59 | CX LogP: 3.71 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.81 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
