| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876540
Max Phase: Preclinical
Molecular Formula: C21H19N3O2
Molecular Weight: 345.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2ccc3c(C(=O)NC4CCNCC4)coc3c2)cc1
Standard InChI: InChI=1S/C21H19N3O2/c22-12-14-1-3-15(4-2-14)16-5-6-18-19(13-26-20(18)11-16)21(25)24-17-7-9-23-10-8-17/h1-6,11,13,17,23H,7-10H2,(H,24,25)
Standard InChI Key: OAKQECOXIZRWOB-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 385 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 345.40 | Molecular Weight (Monoisotopic): 345.1477 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.06 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 2.35 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.75 |
References
| 1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y.. (2021) Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease., 225 [PMID:34450494] [10.1016/j.ejmech.2021.113767] |
Source
Source(1):