| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1956049
Max Phase: Preclinical
Molecular Formula: C36H39N3O6S
Molecular Weight: 641.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
Standard InChI: InChI=1S/C36H39N3O6S/c1-4-5-20-44-32-15-9-27(10-16-32)35(24-31(40)14-7-26-6-8-29-23-33(43-3)17-11-28(29)22-26)37-30-12-18-34(19-13-30)46(41,42)39-36-21-25(2)45-38-36/h6,8-13,15-19,21-23,35,37H,4-5,7,14,20,24H2,1-3H3,(H,38,39)
Standard InChI Key: GSWWFVJGTBDHRO-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: 641.79 | Molecular Weight (Monoisotopic): 641.2560 | AlogP: 7.87 | #Rotatable Bonds: 16 |
| Polar Surface Area: 119.76 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.15 | CX Basic pKa: 1.70 | CX LogP: 7.20 | CX LogD: 6.40 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: -0.91 |
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):