| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA426432
Max Phase: Preclinical
Molecular Formula: C18H16O3
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1ccc(O)cc1)C2=O
Standard InChI: InChI=1S/C18H16O3/c1-21-16-8-9-17-13(11-16)4-5-14(18(17)20)10-12-2-6-15(19)7-3-12/h2-3,6-11,19H,4-5H2,1H3/b14-10+
Standard InChI Key: XQNOKJZNMHDSFF-GXDHUFHOSA-N
Associated Targets(Human)
Cytochrome P450 26A1 308 Activities
Associated Targets(non-human)
Cytochrome P450 24A1 20 Activities
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Liver microsomes 8692 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 |
|---|
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: 280.32 | Molecular Weight (Monoisotopic): 280.1099 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: 0.17 |
References
| 1. Yee SW, Simons C.. (2004) Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives., 14 (22): [PMID:15482941] [10.1016/j.bmcl.2004.08.040] |
| 2. Yee SW, Jarno L, Gomaa MS, Elford C, Ooi LL, Coogan MP, McClelland R, Nicholson RI, Evans BA, Brancale A, Simons C.. (2005) Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays., 48 (23): [PMID:16279770] [10.1021/jm0501681] |
Source
Source(1):