| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206001
Max Phase: Preclinical
Molecular Formula: C17H17N5O6
Molecular Weight: 387.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-n1cc(-c2ccccc2)nn1
Standard InChI: InChI=1S/C17H17N5O6/c23-8-12-13(24)14(25)16(28-12)21-7-11(15(26)18-17(21)27)22-6-10(19-20-22)9-4-2-1-3-5-9/h1-7,12-14,16,23-25H,8H2,(H,18,26,27)/t12-,13-,14-,16-/m1/s1
Standard InChI Key: RGNVESDODNEZJV-IXYNUQLISA-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: 387.35 | Molecular Weight (Monoisotopic): 387.1179 | AlogP: -1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: -0.62 | CX LogD: -0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: 0.02 |
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):