| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583350
Max Phase: Preclinical
Molecular Formula: C22H16BrN7O2S2
Molecular Weight: 554.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn2c(/C=N/N=c3/[nH]c(-c4ccc([N+](=O)[O-])cc4)cs3)c(-c3ccc(Br)cc3)nc2s1
Standard InChI: InChI=1S/C22H16BrN7O2S2/c1-2-19-28-29-18(20(26-22(29)34-19)14-3-7-15(23)8-4-14)11-24-27-21-25-17(12-33-21)13-5-9-16(10-6-13)30(31)32/h3-12H,2H2,1H3,(H,25,27)/b24-11+
Standard InChI Key: IOQMHKOBSOMQDE-BHGWPJFGSA-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: 554.46 | Molecular Weight (Monoisotopic): 552.9990 | AlogP: 5.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.37 | CX Basic pKa: 2.80 | CX LogP: 5.82 | CX LogD: 5.78 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -2.07 |
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):