| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574851
Max Phase: Preclinical
Molecular Formula: C20H19BrN6O3S2
Molecular Weight: 535.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(/C=N/N=C3/NC(=O)C(CCOC(C)=O)S3)c(-c3ccc(Br)cc3)nc2s1
Standard InChI: InChI=1S/C20H19BrN6O3S2/c1-3-16-26-27-14(17(23-20(27)32-16)12-4-6-13(21)7-5-12)10-22-25-19-24-18(29)15(31-19)8-9-30-11(2)28/h4-7,10,15H,3,8-9H2,1-2H3,(H,24,25,29)/b22-10+
Standard InChI Key: XCGOELLWYYPPNN-LSHDLFTRSA-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: 535.45 | Molecular Weight (Monoisotopic): 534.0143 | AlogP: 3.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.31 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.34 | CX Basic pKa: 1.96 | CX LogP: 3.85 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.41 |
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):