ID: ALA489745
Chembl Id: CHEMBL489745
PubChem CID: 44139196
Max Phase: Preclinical
Molecular Formula: C24H28O4
Molecular Weight: 380.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2cc(/C=C/C(=O)O)ccc2O)cc2c1C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)22-18(23)13-16(14-20(22)28-5)17-12-15(6-8-19(17)25)7-9-21(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
Standard InChI Key: AEPFHPQUTUETGX-VQHVLOKHSA-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: 380.48 | Molecular Weight (Monoisotopic): 380.1988 | AlogP: 5.51 | #Rotatable Bonds: 4 |
| 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: 5.95 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 1.13 |
| 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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