| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200710
Max Phase: Preclinical
Molecular Formula: C21H17N3O
Molecular Weight: 327.39
Associated Items:
Representations
Canonical SMILES: Oc1c(C(Nc2ccccc2)c2ccccn2)ccc2cccnc12
Standard InChI: InChI=1S/C21H17N3O/c25-21-17(12-11-15-7-6-14-23-19(15)21)20(18-10-4-5-13-22-18)24-16-8-2-1-3-9-16/h1-14,20,24-25H
Standard InChI Key: ZFGVIHXNMJUQJB-UHFFFAOYSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 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: 327.39 | Molecular Weight (Monoisotopic): 327.1372 | AlogP: 4.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 4.48 | CX LogP: 3.82 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.09 |
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):