| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1956045
Max Phase: Preclinical
Molecular Formula: C33H33N3O6S
Molecular Weight: 599.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1
Standard InChI: InChI=1S/C33H33N3O6S/c1-22-17-33(35-42-22)36-43(38,39)31-15-11-27(12-16-31)34-32(26-5-4-6-29(20-26)40-2)21-28(37)13-8-23-7-9-25-19-30(41-3)14-10-24(25)18-23/h4-7,9-12,14-20,32,34H,8,13,21H2,1-3H3,(H,35,36)
Standard InChI Key: SUUVNWCZSXLJOX-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: 599.71 | Molecular Weight (Monoisotopic): 599.2090 | AlogP: 6.70 | #Rotatable Bonds: 13 |
| 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: 5.87 | CX LogD: 5.08 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.93 |
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):