| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565171
Max Phase: Preclinical
Molecular Formula: C14H13BrN6S2
Molecular Weight: 409.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(/C=N/NC(N)=S)c(-c3ccc(Br)cc3)nc2s1
Standard InChI: InChI=1S/C14H13BrN6S2/c1-2-11-20-21-10(7-17-19-13(16)22)12(18-14(21)23-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H3,16,19,22)/b17-7+
Standard InChI Key: JYPHYYOKJJPXGV-REZTVBANSA-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: 409.34 | Molecular Weight (Monoisotopic): 407.9826 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 2.06 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -2.44 |
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):