| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586951
Max Phase: Preclinical
Molecular Formula: C28H20BrN7O3S2
Molecular Weight: 646.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(/C=N/N=c3\scc(-c4ccc(Br)cc4)n3-c3ccc(O)cc3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1
Standard InChI: InChI=1S/C28H20BrN7O3S2/c1-2-25-33-35-23(26(31-27(35)41-25)18-5-9-21(10-6-18)36(38)39)15-30-32-28-34(20-11-13-22(37)14-12-20)24(16-40-28)17-3-7-19(29)8-4-17/h3-16,37H,2H2,1H3/b30-15+,32-28-
Standard InChI Key: AKGZFGKGWFCZIJ-OTCZRHILSA-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: 646.55 | Molecular Weight (Monoisotopic): 645.0252 | AlogP: 6.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 2.00 | CX LogP: 7.45 | CX LogD: 7.44 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.12 | Np Likeness Score: -1.68 |
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):