| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1956047
Max Phase: Preclinical
Molecular Formula: C33H33N3O5S
Molecular Weight: 583.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(C)cc3)ccc2c1
Standard InChI: InChI=1S/C33H33N3O5S/c1-22-4-8-25(9-5-22)32(21-29(37)14-7-24-6-10-27-20-30(40-3)15-11-26(27)19-24)34-28-12-16-31(17-13-28)42(38,39)36-33-18-23(2)41-35-33/h4-6,8-13,15-20,32,34H,7,14,21H2,1-3H3,(H,35,36)
Standard InChI Key: HMSLGOKXIPFSNC-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: 583.71 | Molecular Weight (Monoisotopic): 583.2141 | AlogP: 7.00 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.53 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.15 | CX Basic pKa: 1.70 | CX LogP: 6.55 | CX LogD: 5.75 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.98 |
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):