| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4870696
Max Phase: Preclinical
Molecular Formula: C22H22N4O
Molecular Weight: 358.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
Standard InChI: InChI=1S/C22H22N4O/c23-12-15-1-3-17(4-2-15)18-5-6-19-20(14-25-21(19)11-18)22(27)26-13-16-7-9-24-10-8-16/h1-6,11,14,16,24-25H,7-10,13H2,(H,26,27)
Standard InChI Key: TWDARRSXNPFGKY-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 385 Activities
Dengue virus type 2 NS3 protein 2214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Genome polyprotein 620 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 |
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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: 358.45 | Molecular Weight (Monoisotopic): 358.1794 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.71 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 10.05 | CX LogP: 2.75 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.87 |
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):