| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278637
Max Phase: Preclinical
Molecular Formula: C24H32O2
Molecular Weight: 352.52
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
Standard InChI: InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18?,24-/m1/s1
Standard InChI Key: BOOOLEGQBVUTKC-YZNRPKAOSA-N
Associated Targets(Human)
RXRA Tclin Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (14 Activities)
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 |
|---|
Properties
| Molecular Weight: 352.52 | Molecular Weight (Monoisotopic): 352.2402 | AlogP: 5.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.60 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 3.58 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 1.35 |
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):