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ID: ALA4514278
Max Phase: Preclinical
Molecular Formula: C18H19ClO3
Molecular Weight: 318.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
Standard InChI: InChI=1S/C18H19ClO3/c1-18(2,3)14-8-9-16(15(19)10-14)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
Standard InChI Key: FFQIAIOKDXEIME-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
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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 |
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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: 318.80 | Molecular Weight (Monoisotopic): 318.1023 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.89 |
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):