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ID: ALA4238634
Max Phase: Preclinical
Molecular Formula: C24H23F2NO3
Molecular Weight: 411.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C24H23F2NO3/c1-23(2,3)30-22(29)27-20(17-10-5-4-6-11-17)24(25,26)21(28)19-14-13-16-9-7-8-12-18(16)15-19/h4-15,20H,1-3H3,(H,27,29)
Standard InChI Key: SGLNKRGDFVBCET-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D4 receptor 7907 Activities
Dopamine D3 receptor 14368 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D1 receptor 9720 Activities
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Serotonin transporter 12625 Activities
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Norepinephrine transporter 10102 Activities
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Dopamine transporter 10535 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Gamma-aminobutyric acid receptor subunit beta-1/beta-2 14 Activities
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Dopamine D5 receptor 1597 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 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 M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 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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Alpha-1d adrenergic receptor 4171 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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Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
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Sigma opioid receptor 1607 Activities
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Sigma intracellular receptor 2 922 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: 411.45 | Molecular Weight (Monoisotopic): 411.1646 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.58 |
References
| 1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA.. (2018) Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones., 28 (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003] |
Source
Source(1):