| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590501
Max Phase: Preclinical
Molecular Formula: C18H18N6OS2
Molecular Weight: 398.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(/C=N/N=C3/NC(=O)C(CC)S3)c(-c3ccccc3)nc2s1
Standard InChI: InChI=1S/C18H18N6OS2/c1-3-13-16(25)21-17(26-13)22-19-10-12-15(11-8-6-5-7-9-11)20-18-24(12)23-14(4-2)27-18/h5-10,13H,3-4H2,1-2H3,(H,21,22,25)/b19-10+
Standard InChI Key: DQRQQVQXNQDJOT-VXLYETTFSA-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: 398.52 | Molecular Weight (Monoisotopic): 398.0984 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 1.96 | CX LogP: 4.15 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.90 |
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):