| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648683
Max Phase: Preclinical
Molecular Formula: C33H27F2N5O5S
Molecular Weight: 643.67
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)cn5)c(=O)c4c3)cc12
Standard InChI: InChI=1S/C33H27F2N5O5S/c1-18-38-27-12-7-20(13-25(27)33(42)40(18)17-23-11-10-22(35)16-37-23)24-14-26-29(15-28(24)39(3)46(4,43)44)45-31(30(26)32(41)36-2)19-5-8-21(34)9-6-19/h5-16H,17H2,1-4H3,(H,36,41)
Standard InChI Key: RDUBBDFCMXNFDY-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: 643.67 | Molecular Weight (Monoisotopic): 643.1701 | AlogP: 5.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.40 | 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: 5.30 | CX LogP: 2.92 | CX LogD: 2.91 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.25 | Np Likeness Score: -1.02 |
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):