| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205086
Max Phase: Preclinical
Molecular Formula: C31H23N5O5
Molecular Weight: 545.56
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(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1
Standard InChI: InChI=1S/C31H23N5O5/c37-15-26-25(38)12-27(41-26)35-14-24(30(39)32-31(35)40)36-13-23(33-34-36)17-10-11-22-20-7-2-5-16-4-1-6-19(28(16)20)21-9-3-8-18(17)29(21)22/h1-11,13-14,25-27,37-38H,12,15H2,(H,32,39,40)/t25-,26+,27+/m0/s1
Standard InChI Key: BBXIZXUQEOSZRT-OYUWMTPXSA-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: 545.56 | Molecular Weight (Monoisotopic): 545.1699 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.26 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 7 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: 0.11 |
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):