| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171287
Max Phase: Preclinical
Molecular Formula: C28H23N5O2S
Molecular Weight: 493.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
Standard InChI: InChI=1S/C28H23N5O2S/c1-32(2)19-14-12-18(13-15-19)23-16-22(17-8-4-3-5-9-17)31-33(23)28-30-27(35)25(36-28)24-20-10-6-7-11-21(20)29-26(24)34/h3-15,23H,16H2,1-2H3,(H,29,34)/b25-24-
Standard InChI Key: XFQIZGJQGGVATP-IZHYLOQSSA-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: 493.59 | Molecular Weight (Monoisotopic): 493.1572 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: 4.83 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.08 |
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):