| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575070
Max Phase: Preclinical
Molecular Formula: C25H21ClN4O3S
Molecular Weight: 492.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(CCO)S/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccco1
Standard InChI: InChI=1S/C25H21ClN4O3S/c26-17-9-7-16(8-10-17)23-20(19-5-1-2-6-21(19)28-23)14-27-29-25-30(15-18-4-3-13-33-18)24(32)22(34-25)11-12-31/h1-10,13-14,22,28,31H,11-12,15H2/b27-14+,29-25-
Standard InChI Key: JEFPBQXOXBDNFK-KIZFUZEDSA-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: 492.99 | Molecular Weight (Monoisotopic): 492.1023 | AlogP: 5.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.30 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.00 |
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):