| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344317
Max Phase: Preclinical
Molecular Formula: C28H26N6O2S3
Molecular Weight: 574.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3s2)cc1
Standard InChI: InChI=1S/C28H26N6O2S3/c1-3-18-9-11-20(12-10-18)29-25(36)17-38-28-31-22-14-13-21(15-23(22)39-28)30-24(35)16-37-27-33-32-26(34(27)2)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,36)(H,30,35)
Standard InChI Key: GKVWJXCPRPFPSF-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 620 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 574.76 | Molecular Weight (Monoisotopic): 574.1279 | AlogP: 6.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.80 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 1.56 | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: -2.29 |
References
| 1. Bhakat S, Karubiu W, Jayaprakash V, Soliman ME.. (2014) A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses., 87 [PMID:25305334] [10.1016/j.ejmech.2014.10.010] |
Source
Source(1):