| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208802
Max Phase: Preclinical
Molecular Formula: C31H23N5O6
Molecular Weight: 561.55
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(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1
Standard InChI: InChI=1S/C31H23N5O6/c37-14-24-27(38)28(39)30(42-24)35-13-23(29(40)32-31(35)41)36-12-22(33-34-36)16-10-11-21-19-7-2-5-15-4-1-6-18(25(15)19)20-9-3-8-17(16)26(20)21/h1-13,24,27-28,30,37-39H,14H2,(H,32,40,41)/t24-,27-,28-,30-/m1/s1
Standard InChI Key: WTQIWEGQLUGGAF-AZUODYCOSA-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: 561.55 | Molecular Weight (Monoisotopic): 561.1648 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.67 |
| Aromatic Rings: 7 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: 0.21 |
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):