| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589280
Max Phase: Preclinical
Molecular Formula: C23H18N6O2S3
Molecular Weight: 506.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCSc1nn2c(/C=N/N=C3\SCC(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
Standard InChI: InChI=1S/C23H18N6O2S3/c1-2-12-32-23-27-29-18(20(25-21(29)34-23)15-6-4-3-5-7-15)13-24-26-22-28(19(31)14-33-22)16-8-10-17(30)11-9-16/h2-11,13,30H,1,12,14H2/b24-13+,26-22-
Standard InChI Key: HOFGGDBRCAMJFS-HGUNBPQBSA-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: 506.64 | Molecular Weight (Monoisotopic): 506.0653 | AlogP: 4.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.45 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.15 | CX Basic pKa: 1.67 | CX LogP: 5.76 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -1.47 |
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):