| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3740190
Max Phase: Preclinical
Molecular Formula: C18H16O3
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2c(=O)c(-c3ccccc3)coc2c1C
Standard InChI: InChI=1S/C18H16O3/c1-3-20-16-10-9-14-17(19)15(11-21-18(14)12(16)2)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
Standard InChI Key: ZEDDLIGDWQYGPN-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor 137 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 280.32 | Molecular Weight (Monoisotopic): 280.1099 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.05 |
References
| 1. Gao Q, Hanh J, Váradi L, Cairns R, Sjöström H, Liao VW, Wood P, Balaban S, Ong JA, Lin HY, Lai F, Hoy AJ, Grewal T, Groundwater PW, Hibbs DE.. (2015) Identification of dual PPARα/γ agonists and their effects on lipid metabolism., 23 (24): [PMID:26616289] [10.1016/j.bmc.2015.11.013] |
Source
Source(1):