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ID: ALA188017
Max Phase: Preclinical
Molecular Formula: C19H18O2
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1ccccc1C)C2=O
Standard InChI: InChI=1S/C19H18O2/c1-13-5-3-4-6-14(13)11-16-8-7-15-12-17(21-2)9-10-18(15)19(16)20/h3-6,9-12H,7-8H2,1-2H3/b16-11+
Standard InChI Key: WHQIWBZNJPZJEZ-LFIBNONCSA-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: 278.35 | Molecular Weight (Monoisotopic): 278.1307 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.42 |
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. Aboraia AS, Makowski B, Bahja A, Prosser D, Brancale A, Jones G, Simons C.. (2010) Synthesis and CYP24A1 inhibitory activity of (E)-2-(2-substituted benzylidene)- and 2-(2-substituted benzyl)-6-methoxy-tetralones., 45 (10): [PMID:20655626] [10.1016/j.ejmech.2010.07.001] |
Source
Source(1):