ID: ALA491293
Chembl Id: CHEMBL491293
PubChem CID: 44566109
Max Phase: Preclinical
Molecular Formula: C29H38O4
Molecular Weight: 450.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCOc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C29H38O4/c1-6-7-8-9-16-33-26-19-24-23(28(2,3)14-15-29(24,4)5)18-22(26)21-17-20(10-12-25(21)30)11-13-27(31)32/h10-13,17-19,30H,6-9,14-16H2,1-5H3,(H,31,32)/b13-11+
Standard InChI Key: OPWBZYNREODHFN-ACCUITESSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 450.62 | Molecular Weight (Monoisotopic): 450.2770 | AlogP: 7.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.70 | CX Basic pKa: ┄ | CX LogP: 8.16 | CX LogD: 4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: 0.85 |
| 1. Pérez Santín E, Germain P, Quillard F, Khanwalkar H, Rodríguez-Barrios F, Gronemeyer H, de Lera AR, Bourguet W.. (2009) Modulating retinoid X receptor with a series of (E)-3-[4-hydroxy-3-(3-alkoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acids and their 4-alkoxy isomers., 52 (10): [PMID:19408900] [10.1021/jm900096q] |
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