| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215711
Max Phase: Preclinical
Molecular Formula: C24H17N3O
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCn1cc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1
Standard InChI: InChI=1S/C24H17N3O/c28-13-12-27-14-22(25-26-27)16-10-11-21-19-7-2-5-15-4-1-6-18(23(15)19)20-9-3-8-17(16)24(20)21/h1-11,14,28H,12-13H2
Standard InChI Key: VTDNMNPQVIBUDQ-UHFFFAOYSA-N
Associated Targets(non-human)
Tick-borne encephalitis virus 132 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 363.42 | Molecular Weight (Monoisotopic): 363.1372 | AlogP: 4.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 6 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.53 |
References
| 1. Aralov AV, Proskurin GV, Orlov AA, Kozlovskaya LI, Chistov AA, Kutyakov SV, Karganova GG, Palyulin VA, Osolodkin DI, Korshun VA.. (2017) Perylenyltriazoles inhibit reproduction of enveloped viruses., 138 [PMID:28675837] [10.1016/j.ejmech.2017.06.014] |
Source
Source(1):