ID: ALA3935619
Chembl Id: CHEMBL3935619
PubChem CID: 16051226
Max Phase: Preclinical
Molecular Formula: C24H20N4O3S2
Molecular Weight: 476.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12)n1ccc2ccccc21
Standard InChI: InChI=1S/C24H20N4O3S2/c1-16(28-14-12-17-6-2-3-10-21(17)28)23(29)26-20-9-4-8-19-18(20)7-5-11-22(19)33(30,31)27-24-25-13-15-32-24/h2-16H,1H3,(H,25,27)(H,26,29)
Standard InChI Key: XRGCPCSMRMHSNA-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: 476.58 | Molecular Weight (Monoisotopic): 476.0977 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.66 | CX Basic pKa: 0.59 | CX LogP: 4.60 | CX LogD: 3.99 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.84 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
