| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878816
Max Phase: Preclinical
Molecular Formula: C28H23N3O2
Molecular Weight: 433.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2ncc(OCc3ccccc3)nc2-c2ccc(-c3ccoc3)cc2)cc1
Standard InChI: InChI=1S/C28H23N3O2/c29-16-20-6-8-23(9-7-20)27-28(24-12-10-22(11-13-24)25-14-15-32-19-25)31-26(17-30-27)33-18-21-4-2-1-3-5-21/h1-15,17,19H,16,18,29H2
Standard InChI Key: HCRZUVWLMJLNHA-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: 433.51 | Molecular Weight (Monoisotopic): 433.1790 | AlogP: 6.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.17 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 5.68 | CX LogD: 3.89 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -0.33 |
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):