| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1956050
Max Phase: Preclinical
Molecular Formula: C33H31N3O7S
Molecular Weight: 613.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc4c(c3)OCO4)ccc2c1
Standard InChI: InChI=1S/C33H31N3O7S/c1-21-15-33(35-43-21)36-44(38,39)29-12-8-26(9-13-29)34-30(25-7-14-31-32(18-25)42-20-41-31)19-27(37)10-4-22-3-5-24-17-28(40-2)11-6-23(24)16-22/h3,5-9,11-18,30,34H,4,10,19-20H2,1-2H3,(H,35,36)
Standard InChI Key: UEHNEMDCQGNQTG-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: 613.69 | Molecular Weight (Monoisotopic): 613.1883 | AlogP: 6.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 128.99 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.15 | CX Basic pKa: 1.70 | CX LogP: 5.66 | CX LogD: 4.86 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -0.80 |
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):