| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266566
Max Phase: Preclinical
Molecular Formula: C18H18O3
Molecular Weight: 282.34
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1
Standard InChI: InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+
Standard InChI Key: CIHKFLQGYXDCJN-VQHVLOKHSA-N
Associated Targets(Human)
RXRA Tclin Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (14 Activities)
RXRA Tclin Retinoid X receptor alpha (3637 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: | 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 |
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Properties
| Molecular Weight: 282.34 | Molecular Weight (Monoisotopic): 282.1256 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.49 |
References
| 1. Willems S, Zaienne D, Merk D.. (2021) Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation., 64 (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186] |
Source
Source(1):