| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287311
Max Phase: Preclinical
Molecular Formula: C27H24N6O2S3
Molecular Weight: 560.73
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)[nH]4)cc3s2)cc1
Standard InChI: InChI=1S/C27H24N6O2S3/c1-2-17-8-10-19(11-9-17)28-24(35)16-37-27-30-21-13-12-20(14-22(21)38-27)29-23(34)15-36-26-31-25(32-33-26)18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,28,35)(H,29,34)(H,31,32,33)
Standard InChI Key: GODKGWMISMMYGY-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 620 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: 560.73 | Molecular Weight (Monoisotopic): 560.1123 | AlogP: 6.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 1.78 | CX LogP: 5.84 | CX LogD: 5.80 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -2.02 |
References
| 1. Voss S, Nitsche C.. (2021) Targeting the protease of West Nile virus., 12 (8.0): [PMID:34458734] [10.1039/D1MD00080B] |
Source
Source(1):