| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644026
Max Phase: Preclinical
Molecular Formula: C36H32F2N4O6S
Molecular Weight: 686.74
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([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
Standard InChI: InChI=1S/C36H32F2N4O6S/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-47-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)49(5,45)46)48-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22/h6-18,31H,19H2,1-5H3,(H,39,43)/t31-/m1/s1
Standard InChI Key: IWHVQSGPUREPKO-WJOKGBTCSA-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: 686.74 | Molecular Weight (Monoisotopic): 686.2011 | AlogP: 6.05 | #Rotatable Bonds: 9 |
| 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: 5.16 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 6 | Heavy Atoms: 49 | QED Weighted: 0.20 | Np Likeness Score: -0.83 |
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):