| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190426
Max Phase: Preclinical
Molecular Formula: C21H12ClN3O2S
Molecular Weight: 405.87
Associated Items:
Representations
Canonical SMILES: N#C/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2cc(Cl)ccc2[nH]1
Standard InChI: InChI=1S/C21H12ClN3O2S/c22-15-5-7-17-18(10-15)25-20(24-17)14(11-23)9-16-6-8-19(28-16)12-1-3-13(4-2-12)21(26)27/h1-10H,(H,24,25)(H,26,27)/b14-9-
Standard InChI Key: KCRGBCOERUHZLY-ZROIWOOFSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
dengue virus type 1 258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 405.87 | Molecular Weight (Monoisotopic): 405.0339 | AlogP: 5.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.77 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.30 | CX LogP: 5.11 | CX LogD: 2.34 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.53 |
References
| 1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V.. (2021) A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases., 49 [PMID:34601454] [10.1016/j.bmc.2021.116415] |
Source
Source(1):