| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581980
Max Phase: Preclinical
Molecular Formula: C19H15N5O3S
Molecular Weight: 393.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1S/C(=N\N=C\c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C19H15N5O3S/c1-11-18(25)22-19(28-11)23-20-10-15-14-4-2-3-5-16(14)21-17(15)12-6-8-13(9-7-12)24(26)27/h2-11,21H,1H3,(H,22,23,25)/b20-10+
Standard InChI Key: LTXOZRAMERKAKG-KEBDBYFISA-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: 393.43 | Molecular Weight (Monoisotopic): 393.0896 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.11 |
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):