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ID: ALA513760
Max Phase: Preclinical
Molecular Formula: C19H21FO4
Molecular Weight: 332.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
Standard InChI: InChI=1S/C19H21FO4/c1-2-3-10-23-11-12-24-16-7-4-14(5-8-16)15-6-9-17(19(21)22)18(20)13-15/h4-9,13H,2-3,10-12H2,1H3,(H,21,22)
Standard InChI Key: JXQRCYPIISFGII-UHFFFAOYSA-N
Associated Targets(Human)
Retinoic acid receptor beta 1232 Activities
Retinoic acid receptor alpha 1324 Activities
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Retinoic acid receptor gamma 1154 Activities
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Liver microsomes 16955 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 332.37 | Molecular Weight (Monoisotopic): 332.1424 | AlogP: 4.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.92 |
References
| 1. Lund BW, Knapp AE, Piu F, Gauthier NK, Begtrup M, Hacksell U, Olsson R.. (2009) Design, synthesis, and structure-activity analysis of isoform-selective retinoic acid receptor beta ligands., 52 (6): [PMID:19239230] [10.1021/jm801532e] |
Source
Source(1):