| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575536
Max Phase: Preclinical
Molecular Formula: C22H19BrN4O3S
Molecular Weight: 499.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCC1S/C(=N\N=C\c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C22H19BrN4O3S/c1-13(28)30-11-10-19-21(29)26-22(31-19)27-24-12-17-16-4-2-3-5-18(16)25-20(17)14-6-8-15(23)9-7-14/h2-9,12,19,25H,10-11H2,1H3,(H,26,27,29)/b24-12+
Standard InChI Key: YNGVWZBCRBBKSU-WYMPLXKRSA-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: 499.39 | Molecular Weight (Monoisotopic): 498.0361 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.34 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.53 |
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):