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ID: ALA365510
Max Phase: Preclinical
Molecular Formula: C20H14F6O2
Molecular Weight: 400.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
Standard InChI: InChI=1S/C20H14F6O2/c1-28-15-5-6-16-11(10-15)2-3-12(18(16)27)8-13-9-14(19(21,22)23)4-7-17(13)20(24,25)26/h4-10H,2-3H2,1H3/b12-8+
Standard InChI Key: IXZZFNHTUJLXGK-XYOKQWHBSA-N
Associated Targets(Human)
Cytochrome P450 26A1 308 Activities
Cytochrome P450 24A1 161 Activities
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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 |
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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: 400.32 | Molecular Weight (Monoisotopic): 400.0898 | AlogP: 5.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.59 |
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] |
| 3. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y.. (2022) Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton., 227 [PMID:34743062] [10.1016/j.ejmech.2021.113964] |
Source
Source(1):