| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485743
Max Phase: Preclinical
Molecular Formula: C17H18O2
Molecular Weight: 254.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CCCc2ccccc2)cc1
Standard InChI: InChI=1S/C17H18O2/c1-19-16-12-10-15(11-13-16)17(18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3
Standard InChI Key: XBNJLAPERJEQAO-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 |
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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: 254.33 | Molecular Weight (Monoisotopic): 254.1307 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.35 |
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):