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ID: ALA3633757
Max Phase: Preclinical
Molecular Formula: C26H24BrNO4
Molecular Weight: 494.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c3c(c1OCc1ccc(Br)cc1)-c1cc4c(cc1CC3N(C)CC2)OCO4
Standard InChI: InChI=1S/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3
Standard InChI Key: AJIMVLSQIMXLNV-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
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 H1 receptor 7573 Activities
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GABA-A receptor; agonist GABA site 140 Activities
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Delta opioid receptor 15096 Activities
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Dopamine D5 receptor 1597 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D2 receptor 23596 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-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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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2a (5-HT2a) receptor 14758 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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Mu opioid receptor 19785 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 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 2b (5-HT2b) receptor 10323 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 7 (5-HT7) receptor 5576 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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Dopamine D1 receptor 9720 Activities
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Dopamine D3 receptor 14368 Activities
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Histamine H2 receptor 5428 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Translocator protein 484 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Dopamine transporter 10535 Activities
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Sigma opioid receptor 6358 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: 494.39 | Molecular Weight (Monoisotopic): 493.0889 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.98 | CX LogP: 5.50 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: 0.86 |
References
| 1. Ponnala S, Kapadia N, Madapa S, Alberts IL, Harding WW.. (2015) Synthesis and evaluation of aporphine analogs containing C1 allyl isosteres at the h5-HT(2A) receptor., 25 (22): [PMID:26475518] [10.1016/j.bmcl.2015.10.012] |
Source
Source(1):