| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573628
Max Phase: Preclinical
Molecular Formula: C18H14N4OS
Molecular Weight: 334.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CS/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)N1
Standard InChI: InChI=1S/C18H14N4OS/c23-16-11-24-18(21-16)22-19-10-14-13-8-4-5-9-15(13)20-17(14)12-6-2-1-3-7-12/h1-10,20H,11H2,(H,21,22,23)/b19-10+
Standard InChI Key: BQCHXWBCSMVXFY-VXLYETTFSA-N
Associated Targets(Human)
BJ 6930 Activities
MRC5 9203 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Trypanosoma brucei gambiense 523 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania major 2877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 334.40 | Molecular Weight (Monoisotopic): 334.0888 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.72 |
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] |
| 2. Schadich E,Kryshchyshyn-Dylevych A,Holota S,Polishchuk P,Džubak P,Gurska S,Hajduch M,Lesyk R. (2020) Assessing different thiazolidine and thiazole based compounds as antileishmanial scaffolds., 30 (23.0): [PMID:33091607] [10.1016/j.bmcl.2020.127616] |
Source
Source(1):