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ID: ALA2391541
Max Phase: Preclinical
Molecular Formula: C17H22N2O
Molecular Weight: 270.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN(CC=C)CCc1c[nH]c2ccc(OC)cc12
Standard InChI: InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3
Standard InChI Key: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2c (5-HT2c) receptor 11471 Activities
Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin transporter 12625 Activities
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Norepinephrine transporter 10102 Activities
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Mu opioid receptor 19785 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Kappa opioid receptor 16155 Activities
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Histamine H4 receptor 3997 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H1 receptor 7573 Activities
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Delta opioid receptor 15096 Activities
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Dopamine transporter 10535 Activities
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Dopamine D5 receptor 1597 Activities
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Dopamine D4 receptor 7907 Activities
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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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Cannabinoid CB2 receptor 16942 Activities
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Cannabinoid CB1 receptor 20913 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-2c adrenergic receptor 4876 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-1d adrenergic receptor 4171 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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Neuronal acetylcholine receptor; alpha4/beta4 276 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Neuronal acetylcholine receptor; alpha3/beta2 155 Activities
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Nicotinic acetylcholine receptor alpha2/beta4 22 Activities
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Nicotinic acetylcholine receptor alpha2/beta2 15 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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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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Sigma opioid receptor 6358 Activities
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Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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Peripheral-type benzodiazepine receptor 1942 Activities
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Glutamate NMDA receptor 6467 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: 270.38 | Molecular Weight (Monoisotopic): 270.1732 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 28.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.85 | CX LogP: 3.61 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.62 |
References
| 1. Arunotayanun W, Dalley JW, Huang XP, Setola V, Treble R, Iversen L, Roth BL, Gibbons S.. (2013) An analysis of the synthetic tryptamines AMT and 5-MeO-DALT: emerging 'Novel Psychoactive Drugs'., 23 (11): [PMID:23602445] [10.1016/j.bmcl.2013.03.066] |
| 2. Cozzi NV, Daley PF.. (2016) Receptor binding profiles and quantitative structure-affinity relationships of some 5-substituted-N,N-diallyltryptamines., 26 (3): [PMID:26739781] [10.1016/j.bmcl.2015.12.053] |
Source
Source(1):