ID: ALA4517125
Chembl Id: CHEMBL4517125
Cas Number: 921107-08-6
PubChem CID: 40884989
Max Phase: Preclinical
Molecular Formula: C21H15Cl2N3O3S2
Molecular Weight: 492.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
Standard InChI: InChI=1S/C21H15Cl2N3O3S2/c1-12-6-8-13(9-7-12)31(28,29)26-17-5-3-2-4-14(17)20(27)25-21-24-18-15(22)10-11-16(23)19(18)30-21/h2-11,26H,1H3,(H,24,25,27)
Standard InChI Key: RBOXUDKSWVRHER-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: 492.41 | Molecular Weight (Monoisotopic): 490.9932 | AlogP: 5.96 | #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: 7.26 | CX Basic pKa: ┄ | CX LogP: 6.10 | CX LogD: 5.79 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -2.24 |
| 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] |
| 2. Su J, Zhai Q, Wei D.. (2022) Recent advancement in small molecules as HCV inhibitors., 60 [PMID:35278819] [10.1016/j.bmc.2022.116699] |
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