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ID: ALA253597
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(Cc1ccccc1O[11CH3])c1cnccc1Oc1ccccc1
Standard InChI: InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/i2-1
Standard InChI Key: DHZBNHMEIOBPAE-JVVVGQRLSA-N
Associated Targets(Human)
GABA A receptor alpha-1/beta-1/gamma-2 83 Activities
GABA A receptor alpha-2/beta-2/gamma-2 194 Activities
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GABA A receptor alpha-6/beta-2/gamma-2 27 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H4 receptor 3997 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Kappa opioid receptor 16155 Activities
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Translocator protein 484 Activities
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Associated Targets(non-human)
GABA A receptor alpha-5/beta-3/gamma-2 149 Activities
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Peripheral-type benzodiazepine receptor 1942 Activities
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Blood 20 Activities
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Brain 4256 Activities
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Plasma 280 Activities
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Plasma 10718 Activities
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Rattus norvegicus 775804 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: 348.40 | Molecular Weight (Monoisotopic): 348.1474 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.27 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Briard E, Zoghbi SS, Imaizumi M, Gourley JP, Shetty HU, Hong J, Cropley V, Fujita M, Innis RB, Pike VW.. (2008) Synthesis and evaluation in monkey of two sensitive 11C-labeled aryloxyanilide ligands for imaging brain peripheral benzodiazepine receptors in vivo., 51 (1): [PMID:18067245] [10.1021/jm0707370] |
| 2. Gao M, Wang M, Hutchins GD, Zheng QH.. (2010) [(11)C]Dimebon, radiosynthesis and lipophilicity of a new potential PET agent for imaging of Alzheimer's disease and Huntington's disease., 20 (8): [PMID:20299213] [10.1016/j.bmcl.2010.02.094] |
| 3. Barresi E, Robello M, Costa B, Da Pozzo E, Baglini E, Salerno S, Da Settimo F, Martini C, Taliani S.. (2021) An update into the medicinal chemistry of translocator protein (TSPO) ligands., 209 [PMID:33081988] [10.1016/j.ejmech.2020.112924] |
Source
Source(1):