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ID: ALA469281
Max Phase: Preclinical
Molecular Formula: C20H24O3
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C20H24O3/c1-15(2)5-3-4-14-23-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(21)22/h6-13,15H,3-5,14H2,1-2H3,(H,21,22)
Standard InChI Key: KAMPGBXWQOLHJJ-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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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: 312.41 | Molecular Weight (Monoisotopic): 312.1725 | AlogP: 5.26 | #Rotatable Bonds: 8 |
| 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: 4.08 | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.12 |
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):