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ID: ALA4749629
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O2S
Molecular Weight: 448.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CS/C(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccco1
Standard InChI: InChI=1S/C23H17ClN4O2S/c24-16-9-7-15(8-10-16)22-19(18-5-1-2-6-20(18)26-22)12-25-27-23-28(21(29)14-31-23)13-17-4-3-11-30-17/h1-12,26H,13-14H2/b25-12+,27-23+
Standard InChI Key: QKVGAUQGIKKMJB-WFYPFMROSA-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: 448.94 | Molecular Weight (Monoisotopic): 448.0761 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.30 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.33 |
References
| 1. 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):