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ID: ALA4584106
Max Phase: Preclinical
Molecular Formula: C19H16N4OS
Molecular Weight: 348.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C19H16N4OS/c1-12-18(24)22-19(25-12)23-20-11-15-14-9-5-6-10-16(14)21-17(15)13-7-3-2-4-8-13/h2-12,21H,1H3,(H,22,23,24)/b20-11+
Standard InChI Key: QXWIRIAUFHILDE-RGVLZGJSSA-N
Associated Targets(Human)
BJ 6930 Activities
MRC5 9203 Activities
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Associated Targets(non-human)
Trypanosoma brucei gambiense 523 Activities
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Leishmania major 2877 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 348.43 | Molecular Weight (Monoisotopic): 348.1045 | AlogP: 3.78 | #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: 7.69 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.82 |
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):