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ID: ALA4566659
Max Phase: Preclinical
Molecular Formula: C20H17N5O3S
Molecular Weight: 407.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1S/C(=N\N=C\c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O
Standard InChI: InChI=1S/C20H17N5O3S/c1-2-17-19(26)23-20(29-17)24-21-11-15-14-5-3-4-6-16(14)22-18(15)12-7-9-13(10-8-12)25(27)28/h3-11,17,22H,2H2,1H3,(H,23,24,26)/b21-11+
Standard InChI Key: KLEUBAPJNMSHHT-SRZZPIQSSA-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: 407.46 | Molecular Weight (Monoisotopic): 407.1052 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| 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: 7.83 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | 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] |
| 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):