| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA361073
Max Phase: Preclinical
Molecular Formula: C23H20O2
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(O)cc2CCC1Cc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C23H20O2/c24-20-12-13-22-18(15-20)10-11-19(23(22)25)14-17-8-4-5-9-21(17)16-6-2-1-3-7-16/h1-9,12-13,15,19,24H,10-11,14H2
Standard InChI Key: WAVSCJOMQNITPQ-UHFFFAOYSA-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 |
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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: 328.41 | Molecular Weight (Monoisotopic): 328.1463 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.71 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.57 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: 0.61 |
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):