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ID: ALA595449
Max Phase: Preclinical
Molecular Formula: C21H26N4O
Molecular Weight: 350.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
Standard InChI: InChI=1S/C21H26N4O/c1-21(2,3)16-11-9-15(10-12-16)20-22-19(14-24(4)5)23-25(20)17-7-6-8-18(26)13-17/h6-13,26H,14H2,1-5H3
Standard InChI Key: ILPANLYEJQKXKY-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1e (5-HT1e) receptor 696 Activities
Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Delta opioid receptor 15096 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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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 D5 receptor 1597 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 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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Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Associated Targets(non-human)
Delta opioid receptor 3127 Activities
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Mu opioid receptor 1674 Activities
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Kappa opioid receptor 774 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: 350.47 | Molecular Weight (Monoisotopic): 350.2107 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 6.00 | CX LogP: 5.09 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.35 |
References
| 1. Peng Y, Zhang Q, Arora S, Keenan SM, Kortagere S, Wannemacher KM, Howells RD, Welsh WJ.. (2009) Novel delta opioid receptor agonists exhibit differential stimulation of signaling pathways., 17 (17): [PMID:19646882] [10.1016/j.bmc.2009.07.007] |
Source
Source(1):