| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280080
Max Phase: Preclinical
Molecular Formula: C18H15FN2O4S
Molecular Weight: 374.39
Associated Items:
Representations
Canonical SMILES: CCc1ccc(/C=C2/SC(NC(C(=O)O)c3ccc(F)cc3)=NC2=O)o1
Standard InChI: InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9+
Standard InChI Key: RNEACARJKXYVND-NTEUORMPSA-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: | 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: 374.39 | Molecular Weight (Monoisotopic): 374.0737 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.40 |
References
| 1. Kaminskyy D, Kryshchyshyn A, Lesyk R.. (2017) 5-Ene-4-thiazolidinones - An efficient tool in medicinal chemistry., 140 [PMID:28987611] [10.1016/j.ejmech.2017.09.031] |
Source
Source(1):