ID: ALA3900363
Chembl Id: CHEMBL3900363
PubChem CID: 16051229
Max Phase: Preclinical
Molecular Formula: C20H16N4O4S2
Molecular Weight: 440.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12
Standard InChI: InChI=1S/C20H16N4O4S2/c25-18(13-28-14-5-2-1-3-6-14)23-16-8-9-17(15-7-4-10-21-19(15)16)30(26,27)24-20-22-11-12-29-20/h1-12H,13H2,(H,22,24)(H,23,25)
Standard InChI Key: KPPMTUNPHPCOPN-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: 440.51 | Molecular Weight (Monoisotopic): 440.0613 | AlogP: 3.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.02 | CX LogP: 2.72 | CX LogD: 2.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -2.14 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
