| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879233
Max Phase: Preclinical
Molecular Formula: C15H19N3O
Molecular Weight: 257.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C15H19N3O/c19-15(17-10-11-5-7-16-8-6-11)14-9-12-3-1-2-4-13(12)18-14/h1-4,9,11,16,18H,5-8,10H2,(H,17,19)
Standard InChI Key: PGTYUWBFWMETLE-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: 257.34 | Molecular Weight (Monoisotopic): 257.1528 | AlogP: 1.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.92 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 1.17 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.74 |
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):