| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643882
Max Phase: Preclinical
Molecular Formula: C35H30F2N4O6S
Molecular Weight: 672.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5OC)c(=O)c4c3)cc12
Standard InChI: InChI=1S/C35H30F2N4O6S/c1-19-39-28-13-9-21(14-26(28)35(43)41(19)18-22-8-12-24(37)15-30(22)46-4)25-16-27-31(17-29(25)40(3)48(5,44)45)47-33(32(27)34(42)38-2)20-6-10-23(36)11-7-20/h6-17H,18H2,1-5H3,(H,38,42)
Standard InChI Key: BASMYKLUFZUQTO-UHFFFAOYSA-N
Associated Targets(non-human)
Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 672.71 | Molecular Weight (Monoisotopic): 672.1854 | AlogP: 5.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.33 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: -0.98 |
References
| 1. Xiao D, Dai X, Liu H, He S, Shi ZC, Ludmerer SW, Li F, Nargund R, Palani A.. (2020) Multi-step parallel synthesis enabled optimization of benzofuran derivatives as pan-genotypic non-nucleoside inhibitors of HCV NS5B., 30 (7): [PMID:32061500] [10.1016/j.bmcl.2020.127004] |
Source
Source(1):