| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280414
Max Phase: Preclinical
Molecular Formula: C25H30O4
Molecular Weight: 394.51
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C25H30O4/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(28-12-13-29-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)
Standard InChI Key: IDVFJUSYLBAGDL-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor alpha 3637 Activities
Retinoid X receptor beta 726 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Retinoid X receptor gamma 646 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: | 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: 394.51 | Molecular Weight (Monoisotopic): 394.2144 | AlogP: 5.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: 0.32 |
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):