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ID: ALA5274306
Max Phase: Preclinical
Molecular Formula: C26H25FN6O
Molecular Weight: 456.53
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
Standard InChI: InChI=1S/C26H25FN6O/c27-21-3-5-22(6-4-21)33-11-8-19-16-20(2-7-24(19)33)25(34)32-17-23(18-32)30-12-14-31(15-13-30)26-28-9-1-10-29-26/h1-11,16,23H,12-15,17-18H2
Standard InChI Key: RLHONBOIUHNTIZ-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Monoglyceride lipase 1909 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Cannabinoid CB2 receptor 16942 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 4 (5-HT4) receptor 2068 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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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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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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Dopamine D5 receptor 1597 Activities
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Dopamine transporter 10535 Activities
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Delta opioid receptor 15096 Activities
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GABA-A receptor; anion channel 986 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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Kappa opioid receptor 16155 Activities
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Muscarinic acetylcholine receptor M1 12690 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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Mu opioid receptor 19785 Activities
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Norepinephrine transporter 10102 Activities
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Translocator protein 484 Activities
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Serotonin transporter 12625 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Glutamate [NMDA] receptor 933 Activities
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Glutamate [NMDA] receptor subunit epsilon 2 467 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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HERG 29587 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha4/beta4 276 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Oxytocin receptor 1962 Activities
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Vasopressin V1a receptor 5412 Activities
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Vasopressin V1b receptor 1301 Activities
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Vasopressin V2 receptor 2912 Activities
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Associated Targets(non-human)
Monoglyceride lipase 234 Activities
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Neutral cholesterol ester hydrolase 1 53 Activities
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Monoacylglycerol lipase ABHD12 104 Activities
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Anandamide amidohydrolase 476 Activities
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Monoacylglycerol lipase ABHD6 221 Activities
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GABA-A receptor; anion channel 5731 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 456.53 | Molecular Weight (Monoisotopic): 456.2074 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.70 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.81 |
References
| 1. Rong J, Mori W, Xia X, Schafroth MA, Zhao C, Van RS, Yamasaki T, Chen J, Xiao Z, Haider A, Ogasawara D, Hiraishi A, Shao T, Zhang Y, Chen Z, Pang F, Hu K, Xie L, Fujinaga M, Kumata K, Gou Y, Fang Y, Gu S, Wei H, Bao L, Xu H, Collier TL, Shao Y, Carson RE, Cravatt BF, Wang L, Zhang MR, Liang SH.. (2021) Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold., 64 (19.0): [PMID:34569803] [10.1021/acs.jmedchem.1c00747] |
Source
Source(1):