| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855636
Max Phase: Preclinical
Molecular Formula: C23H24N4O
Molecular Weight: 372.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#N)ccc1-c1ccc2[nH]c(C(=O)NCC3CCNCC3)cc2c1
Standard InChI: InChI=1S/C23H24N4O/c1-15-10-17(13-24)2-4-20(15)18-3-5-21-19(11-18)12-22(27-21)23(28)26-14-16-6-8-25-9-7-16/h2-5,10-12,16,25,27H,6-9,14H2,1H3,(H,26,28)
Standard InChI Key: OGMAWAXSKFBCBH-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 |
|---|
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: 372.47 | Molecular Weight (Monoisotopic): 372.1950 | AlogP: 3.74 | #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: | CX Basic pKa: 10.05 | CX LogP: 3.19 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.91 |
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):