ID: ALA3931977
Chembl Id: CHEMBL3931977
PubChem CID: 16051315
Max Phase: Preclinical
Molecular Formula: C25H25N3O4S2
Molecular Weight: 495.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)c3ccccc23)cc1
Standard InChI: InChI=1S/C25H25N3O4S2/c1-25(2,3)17-8-10-18(11-9-17)32-16-23(29)27-21-12-13-22(20-7-5-4-6-19(20)21)34(30,31)28-24-26-14-15-33-24/h4-15H,16H2,1-3H3,(H,26,28)(H,27,29)
Standard InChI Key: KHEGDGNOOVHZTM-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: 495.63 | Molecular Weight (Monoisotopic): 495.1286 | AlogP: 5.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.68 | CX Basic pKa: 0.59 | CX LogP: 5.09 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.97 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
