ID: ALA3957374
Chembl Id: CHEMBL3957374
PubChem CID: 16051313
Max Phase: Preclinical
Molecular Formula: C20H13Cl2N3O3S2
Molecular Weight: 478.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C20H13Cl2N3O3S2/c21-15-8-7-12(11-16(15)22)19(26)24-17-5-1-4-14-13(17)3-2-6-18(14)30(27,28)25-20-23-9-10-29-20/h1-11H,(H,23,25)(H,24,26)
Standard InChI Key: QONGWCMGMUAVKU-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: 478.38 | Molecular Weight (Monoisotopic): 476.9775 | AlogP: 5.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.66 | CX Basic pKa: 0.59 | CX LogP: 5.09 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -2.15 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
