| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344319
Max Phase: Preclinical
Molecular Formula: C22H17Cl2N3O3S2
Molecular Weight: 506.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)s1
Standard InChI: InChI=1S/C22H17Cl2N3O3S2/c1-2-11-31-22-26-25-21(32-22)27-17(12-3-7-14(23)8-4-12)16(19(29)20(27)30)18(28)13-5-9-15(24)10-6-13/h3-10,17,29H,2,11H2,1H3
Standard InChI Key: RNNONJZCEWUIHC-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: 506.44 | Molecular Weight (Monoisotopic): 505.0088 | AlogP: 6.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.14 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.22 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -1.67 |
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] |
| 2. Voss S, Nitsche C.. (2021) Targeting the protease of West Nile virus., 12 (8.0): [PMID:34458734] [10.1039/D1MD00080B] |
Source
Source(1):