ID: ALA491105
Chembl Id: CHEMBL491105
PubChem CID: 44138679
Max Phase: Preclinical
Molecular Formula: C25H30O4
Molecular Weight: 394.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(-c2cc(/C=C/C(=O)O)ccc2O)cc2c1C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C25H30O4/c1-6-29-21-15-17(14-19-23(21)25(4,5)12-11-24(19,2)3)18-13-16(7-9-20(18)26)8-10-22(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+
Standard InChI Key: QIHPZHIGJDTFOP-CSKARUKUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 394.51 | Molecular Weight (Monoisotopic): 394.2144 | AlogP: 5.90 | #Rotatable Bonds: 5 |
| 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: 3.72 | CX Basic pKa: ┄ | CX LogP: 6.31 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: 0.79 |
| 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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