| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3765021
Max Phase: Preclinical
Molecular Formula: C16H28O2S
Molecular Weight: 284.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC#CCCCCCCSCC(=O)O
Standard InChI: InChI=1S/C16H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-6,9-15H2,1H3,(H,17,18)
Standard InChI Key: KMFPELCSKFZFMT-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: 284.46 | Molecular Weight (Monoisotopic): 284.1810 | AlogP: 4.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.59 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 2.91 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.42 | Np Likeness Score: 0.06 |
References
| 1. Lund J, Stensrud C, Rajender, Bohov P, Thoresen GH, Berge RK, Wright M, Kamal A, Rustan AC, Miller AD, Skorve J.. (2016) The molecular structure of thio-ether fatty acids influences PPAR-dependent regulation of lipid metabolism., 24 (6): [PMID:26874397] [10.1016/j.bmc.2016.01.045] |
Source
Source(1):