| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273291
Max Phase: Preclinical
Molecular Formula: C26H36O3
Molecular Weight: 396.57
Associated Items:
Representations
Canonical SMILES: CCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11+
Standard InChI Key: HNODNXQAYXJFMQ-ZHUZXUJZSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 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: 396.57 | Molecular Weight (Monoisotopic): 396.2664 | AlogP: 6.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 4.03 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: 0.97 |
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):