| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569425
Max Phase: Preclinical
Molecular Formula: C25H22N6O2S3
Molecular Weight: 534.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCSc1nn2c(/C=N/N=C3\SC(CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
Standard InChI: InChI=1S/C25H22N6O2S3/c1-3-14-34-25-29-31-19(21(27-23(31)36-25)16-8-6-5-7-9-16)15-26-28-24-30(22(33)20(4-2)35-24)17-10-12-18(32)13-11-17/h3,5-13,15,20,32H,1,4,14H2,2H3/b26-15+,28-24-
Standard InChI Key: ZIKCVIFCKUIPNS-QPXIHTFASA-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: 534.69 | Molecular Weight (Monoisotopic): 534.0966 | AlogP: 5.69 | #Rotatable Bonds: 8 |
| 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: 8.66 | CX Basic pKa: 1.67 | CX LogP: 6.85 | CX LogD: 6.83 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: -1.40 |
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):