| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469322
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C
Standard InChI: InChI=1S/C21H26O4/c1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23)
Standard InChI Key: NQETXGPFDKYFOG-UHFFFAOYSA-N
Associated Targets(Human)
Retinoic acid receptor beta 1232 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 4.86 | #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: 4.08 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.43 |
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):