| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485938
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CC(CC(=O)Cc1ccccc1)OC
Standard InChI: InChI=1S/C19H22O3/c1-21-18(13-16-10-6-7-11-19(16)22-2)14-17(20)12-15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
Standard InChI Key: WZHOSPLFSBOPAC-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Constitutive androstane receptor 427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 3.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.53 | 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: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 0.33 |
References
| 1. Repo S, Jyrkkärinne J, Pulkkinen JT, Laatikainen R, Honkakoski P, Johnson MS.. (2008) Ligand specificity of constitutive androstane receptor as probed by induced-fit docking and mutagenesis., 51 (22): [PMID:18973326] [10.1021/jm800337r] |
Source
Source(1):