ID: ALA377720
Chembl Id: CHEMBL377720
PubChem CID: 1552027
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O3S3
Molecular Weight: 410.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C16H11ClN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-10,18H/b14-10-
Standard InChI Key: YSSXKLSQJQVUIG-UVTDQMKNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 410.93 | Molecular Weight (Monoisotopic): 409.9620 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.25 | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.82 |
| 1. Powers JP, Piper DE, Li Y, Mayorga V, Anzola J, Chen JM, Jaen JC, Lee G, Liu J, Peterson MG, Tonn GR, Ye Q, Walker NP, Wang Z.. (2006) SAR and mode of action of novel non-nucleoside inhibitors of hepatitis C NS5b RNA polymerase., 49 (3): [PMID:16451069] [10.1021/jm050859x] |
Source(1):
