ID: ALA4566942
Chembl Id: CHEMBL4566942
Cas Number: 361469-79-6
PubChem CID: 4537053
Max Phase: Preclinical
Molecular Formula: C23H17Cl2N3O3S2
Molecular Weight: 518.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
Standard InChI: InChI=1S/C23H17Cl2N3O3S2/c1-14-6-9-16(10-7-14)33(30,31)28-20-5-3-2-4-17(20)22(29)27-23-26-21(13-32-23)18-12-15(24)8-11-19(18)25/h2-13,28H,1H3,(H,26,27,29)
Standard InChI Key: VVVKQQZYXOMELI-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: Unknown | 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: 518.45 | Molecular Weight (Monoisotopic): 517.0088 | AlogP: 6.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.26 | CX Basic pKa: ┄ | CX LogP: 6.65 | CX LogD: 6.34 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -2.27 |
| 1. Ren J, Ojeda I, Patel M, Johnson ME, Lee H.. (2019) Exploring small molecules with pan-genotypic inhibitory activities against hepatitis C virus NS3/4A serine protease., 29 (16): [PMID:31201062] [10.1016/j.bmcl.2019.06.009] |
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