| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875019
Max Phase: Preclinical
Molecular Formula: C27H32N4O2
Molecular Weight: 444.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(C3CCOC3)c2)cc1
Standard InChI: InChI=1S/C27H32N4O2/c28-15-19-4-6-21(7-5-19)26-27(23-3-1-2-22(14-23)24-10-13-32-18-24)31-25(16-30-26)33-17-20-8-11-29-12-9-20/h1-7,14,16,20,24,29H,8-13,15,17-18,28H2
Standard InChI Key: QZHYMVCFEXLZLB-UHFFFAOYSA-N
Associated Targets(Human)
U-87 MG 3946 Activities
Associated Targets(non-human)
Genome polyprotein 385 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vero 26788 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: 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 |
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Properties
| Molecular Weight: 444.58 | Molecular Weight (Monoisotopic): 444.2525 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.29 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.38 | CX LogP: 3.33 | CX LogD: -1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -0.49 |
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):