| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217719
Max Phase: Preclinical
Molecular Formula: C17H17N5O5
Molecular Weight: 371.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-n1cc(-c2ccccc2)nn1
Standard InChI: InChI=1S/C17H17N5O5/c23-9-14-13(24)6-15(27-14)21-8-12(16(25)18-17(21)26)22-7-11(19-20-22)10-4-2-1-3-5-10/h1-5,7-8,13-15,23-24H,6,9H2,(H,18,25,26)/t13-,14+,15+/m0/s1
Standard InChI Key: NKJKIISBGXRYFR-RRFJBIMHSA-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: 371.35 | Molecular Weight (Monoisotopic): 371.1230 | AlogP: -0.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.26 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.15 |
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):