| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856020
Max Phase: Preclinical
Molecular Formula: C21H21F3N4O
Molecular Weight: 402.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(C(F)(F)F)cc3)ccc12
Standard InChI: InChI=1S/C21H21F3N4O/c22-21(23,24)15-3-1-14(2-4-15)18-6-5-16-17(12-26-19(16)28-18)20(29)27-11-13-7-9-25-10-8-13/h1-6,12-13,25H,7-11H2,(H,26,28)(H,27,29)
Standard InChI Key: VDILUJONZNAQPA-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: 402.42 | Molecular Weight (Monoisotopic): 402.1667 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 10.05 | CX LogP: 3.31 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.13 |
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):