ID: ALA3950333
Chembl Id: CHEMBL3950333
PubChem CID: 16051139
Max Phase: Preclinical
Molecular Formula: C21H16ClN3O4S2
Molecular Weight: 473.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(Cl)cc1)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12
Standard InChI: InChI=1S/C21H16ClN3O4S2/c22-14-7-9-15(10-8-14)29-13-20(26)24-18-5-1-4-17-16(18)3-2-6-19(17)31(27,28)25-21-23-11-12-30-21/h1-12H,13H2,(H,23,25)(H,24,26)
Standard InChI Key: MQNLQFNPDWGMJB-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: 473.96 | Molecular Weight (Monoisotopic): 473.0271 | AlogP: 4.77 | #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: 6.66 | CX Basic pKa: 0.59 | CX LogP: 4.15 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -2.14 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
