| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583582
Max Phase: Preclinical
Molecular Formula: C24H20N6O2S3
Molecular Weight: 520.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCSc1nn2c(/C=N/N=C3\SC(C)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
Standard InChI: InChI=1S/C24H20N6O2S3/c1-3-13-33-24-28-30-19(20(26-22(30)35-24)16-7-5-4-6-8-16)14-25-27-23-29(21(32)15(2)34-23)17-9-11-18(31)12-10-17/h3-12,14-15,31H,1,13H2,2H3/b25-14+,27-23-
Standard InChI Key: PPVMBPHEPPKSPK-BYQOOLQGSA-N
Associated Targets(non-human)
Trypanosoma brucei gambiense 523 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 520.67 | Molecular Weight (Monoisotopic): 520.0810 | AlogP: 5.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.45 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 1.67 | CX LogP: 6.33 | CX LogD: 6.30 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.15 | Np Likeness Score: -1.38 |
References
| 1. Kryshchyshyn A, Kaminskyy D, Karpenko O, Gzella A, Grellier P, Lesyk R.. (2019) Thiazolidinone/thiazole based hybrids - New class of antitrypanosomal agents., 174 [PMID:31051403] [10.1016/j.ejmech.2019.04.052] |
Source
Source(1):