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ID: ALA1253780
Max Phase: Preclinical
Molecular Formula: C26H22O2
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1ccccc1/C=C/c1ccccc1)C2=O
Standard InChI: InChI=1S/C26H22O2/c1-28-24-15-16-25-22(18-24)13-14-23(26(25)27)17-21-10-6-5-9-20(21)12-11-19-7-3-2-4-8-19/h2-12,15-18H,13-14H2,1H3/b12-11+,23-17+
Standard InChI Key: SQCQOVHHAAFDJI-ADSQIOCHSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 Activities
Sterol 26-hydroxylase, mitochondrial 9 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: 366.46 | Molecular Weight (Monoisotopic): 366.1620 | AlogP: 6.08 | #Rotatable Bonds: 4 |
| 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: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 0.02 |
References
| 1. 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):