| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344318
Max Phase: Preclinical
Molecular Formula: C24H20ClN4OS+
Molecular Weight: 447.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)-c1c(=O)nc(SCc3ccccc3)[nH][n+]1C(c1ccc(Cl)cc1)N2
Standard InChI: InChI=1S/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30)/p+1
Standard InChI Key: YRPSPYXUDFERHU-UHFFFAOYSA-O
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: 447.97 | Molecular Weight (Monoisotopic): 447.1041 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.66 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.58 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.93 |
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):