| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287946
Max Phase: Preclinical
Molecular Formula: C26H31N3O3S
Molecular Weight: 465.62
Associated Items:
Representations
Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)N(CCCCCCC#N)C3=O)cc2)nc1
Standard InChI: InChI=1S/C26H31N3O3S/c1-2-20-8-11-22(28-19-20)14-17-32-23-12-9-21(10-13-23)18-24-25(30)29(26(31)33-24)16-7-5-3-4-6-15-27/h8-13,19,24H,2-7,14,16-18H2,1H3
Standard InChI Key: CZGPXOYLPJLKSG-UHFFFAOYSA-N
Associated Targets(Human)
Xanthine dehydrogenase 1038 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: 465.62 | Molecular Weight (Monoisotopic): 465.2086 | AlogP: 5.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 83.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.64 | CX LogP: 5.19 | CX LogD: 5.18 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -0.79 |
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):