| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279388
Max Phase: Preclinical
Molecular Formula: C13H12BrNO5S
Molecular Weight: 374.21
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(CC2SC(=O)NC2=O)c1CC(=O)O
Standard InChI: InChI=1S/C13H12BrNO5S/c1-20-9-4-7(14)2-6(8(9)5-11(16)17)3-10-12(18)15-13(19)21-10/h2,4,10H,3,5H2,1H3,(H,16,17)(H,15,18,19)
Standard InChI Key: ODKDXGPZDQVEDN-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 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: 374.21 | Molecular Weight (Monoisotopic): 372.9620 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: -1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.08 |
References
| 1. Naim MJ, Alam MJ, Ahmad S, Nawaz F, Shrivastava N, Sahu M, Alam O.. (2017) Therapeutic journey of 2,4-thiazolidinediones as a versatile scaffold: An insight into structure activity relationship., 129 [PMID:28231521] [10.1016/j.ejmech.2017.02.031] |
Source
Source(1):