| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1956051
Max Phase: Preclinical
Molecular Formula: C32H31N3O6S
Molecular Weight: 585.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(O)cc3)ccc2c1
Standard InChI: InChI=1S/C32H31N3O6S/c1-21-17-32(34-41-21)35-42(38,39)30-15-9-26(10-16-30)33-31(23-6-12-27(36)13-7-23)20-28(37)11-4-22-3-5-25-19-29(40-2)14-8-24(25)18-22/h3,5-10,12-19,31,33,36H,4,11,20H2,1-2H3,(H,34,35)
Standard InChI Key: DWRYOZQMPVMGPY-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor 137 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: 585.68 | Molecular Weight (Monoisotopic): 585.1934 | AlogP: 6.40 | #Rotatable Bonds: 12 |
| Polar Surface Area: 130.76 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.15 | CX Basic pKa: 1.70 | CX LogP: 5.73 | CX LogD: 4.93 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: -0.77 |
References
| 1. Wang H, Yan JF, Song XL, Fan L, Xu J, Zhou GM, Jiang L, Yang DC.. (2012) Synthesis and antidiabetic performance of β-amino ketone containing nabumetone moiety., 20 (6): [PMID:22364952] [10.1016/j.bmc.2012.01.028] |
Source
Source(1):