| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879182
Max Phase: Preclinical
Molecular Formula: C19H23N7O
Molecular Weight: 365.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-n2ccnn2)cc1
Standard InChI: InChI=1S/C19H23N7O/c20-11-14-1-3-16(4-2-14)18-19(26-10-9-23-25-26)24-17(12-22-18)27-13-15-5-7-21-8-6-15/h1-4,9-10,12,15,21H,5-8,11,13,20H2
Standard InChI Key: JKIWUSAVSVAIHG-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: 365.44 | Molecular Weight (Monoisotopic): 365.1964 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.77 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.38 | CX LogP: 1.54 | CX LogD: -3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
References
| 1. Nie S, Yao Y, Wu F, Wu X, Zhao J, Hua Y, Wu J, Huo T, Lin YL, Kneubehl AR, Vogt MB, Ferreon J, Rico-Hesse R, Song Y.. (2021) Synthesis, Structure-Activity Relationships, and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease., 64 (5.0): [PMID:33596380] [10.1021/acs.jmedchem.0c02070] |
Source
Source(1):