| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195667
Max Phase: Preclinical
Molecular Formula: C23H17BrN2O4S2
Molecular Weight: 529.44
Associated Items:
Representations
Canonical SMILES: C=CCOc1cccc(/C=C2\SC(=S)N(C3CC(=O)N(c4ccc(Br)cc4)C3=O)C2=O)c1
Standard InChI: InChI=1S/C23H17BrN2O4S2/c1-2-10-30-17-5-3-4-14(11-17)12-19-22(29)26(23(31)32-19)18-13-20(27)25(21(18)28)16-8-6-15(24)7-9-16/h2-9,11-12,18H,1,10,13H2/b19-12-
Standard InChI Key: VKYRWRBYGMTKLM-UNOMPAQXSA-N
Associated Targets(Human)
UACC-62 47335 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 529.44 | Molecular Weight (Monoisotopic): 527.9813 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -1.38 |
References
| 1. Finiuk N, Kryshchyshyn-Dylevych A, Holota S, Klyuchivska O, Kozytskiy A, Karpenko O, Manko N, Ivasechko I, Stoika R, Lesyk R.. (2022) Novel hybrid pyrrolidinedione-thiazolidinones as potential anticancer agents: Synthesis and biological evaluation., 238 [PMID:35533562] [10.1016/j.ejmech.2022.114422] |
Source
Source(1):