| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449565
Max Phase: Preclinical
Molecular Formula: C23H20O3
Molecular Weight: 344.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(COc2cc3c(cc2-c2ccccc2)CCC3)cc1
Standard InChI: InChI=1S/C23H20O3/c24-23(25)18-11-9-16(10-12-18)15-26-22-14-20-8-4-7-19(20)13-21(22)17-5-2-1-3-6-17/h1-3,5-6,9-14H,4,7-8,15H2,(H,24,25)
Standard InChI Key: IQAYHPJNQXWKTD-UHFFFAOYSA-N
Associated Targets(Human)
Retinoid X receptor beta 726 Activities
Retinoid X receptor alpha 3637 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: Unknown | 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: 344.41 | Molecular Weight (Monoisotopic): 344.1412 | AlogP: 5.12 | #Rotatable Bonds: 5 |
| 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: 4.06 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.27 |
References
| 1. Heitel P, Gellrich L, Kalinowsky L, Heering J, Kaiser A, Ohrndorf J, Proschak E, Merk D.. (2019) Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype., 10 (2): [PMID:30783504] [10.1021/acsmedchemlett.8b00551] |
Source
Source(1):