| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174740
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N2O3S2
Molecular Weight: 479.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C21H16Cl2N2O3S2/c22-14-6-5-12(7-15(14)23)24-17(26)8-25-20-19(30-21(25)27)18-11(10-29-20)9-28-16-4-2-1-3-13(16)18/h1-7,11,18H,8-10H2,(H,24,26)/t11-,18-/m0/s1
Standard InChI Key: QDEZDVNUPRLWTD-VOJFVSQTSA-N
Associated Targets(Human)
SCC-15 194 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 479.41 | Molecular Weight (Monoisotopic): 477.9979 | AlogP: 5.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.23 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.23 |
References
| 1. Szychowski KA, Leja ML, Kaminskyy DV, Kryshchyshyn AP, Binduga UE, Pinyazhko OR, Lesyk RB, Tobiasz J, Gmiński J.. (2017) Anticancer properties of 4-thiazolidinone derivatives depend on peroxisome proliferator-activated receptor gamma (PPARγ)., 141 [PMID:29031063] [10.1016/j.ejmech.2017.09.071] |
Source
Source(1):