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ID: ALA3633184
Max Phase: Preclinical
Molecular Formula: C23H32N4O3
Molecular Weight: 412.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2
Standard InChI: InChI=1S/C23H32N4O3/c1-2-30-23(29)27-18-7-8-19(27)12-16(11-18)13-25-10-9-20(15-25)26-14-17-5-3-4-6-21(17)24-22(26)28/h3-6,16,18-20H,2,7-15H2,1H3,(H,24,28)/t16-,18-,19+,20-/m1/s1
Standard InChI Key: BUYVTPGEWYQFCF-RSPOEFSDSA-N
Associated Targets(Human)
Endothelin receptor ET-A 5008 Activities
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 CB1 receptor 20913 Activities
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Type-1 angiotensin II receptor 5176 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-1b adrenergic receptor 2912 Activities
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Adrenergic receptor alpha-1 948 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Purinergic receptor P2Y1 1327 Activities
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Somatostatin receptor 2 1526 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 4 (5-HT4) receptor 2068 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 1f (5-HT1f) receptor 245 Activities
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Serotonin 1e (5-HT1e) receptor 696 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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Nociceptin receptor 3823 Activities
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Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Delta opioid receptor 15096 Activities
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Neuropeptide Y receptor type 2 3731 Activities
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Neurokinin 1 receptor 6273 Activities
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Cysteinyl leukotriene receptor 2 135 Activities
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Cysteinyl leukotriene receptor 1 2118 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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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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Alpha-1a adrenergic receptor 8359 Activities
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Pregnane X receptor 6667 Activities
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Aryl hydrocarbon receptor 1071 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 412.53 | Molecular Weight (Monoisotopic): 412.2474 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.12 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 9.20 | CX LogP: 2.26 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.82 | Np Likeness Score: -0.64 |
References
| 1. Uruno Y, Konishi Y, Suwa A, Takai K, Tojo K, Nakako T, Sakai M, Enomoto T, Matsuda H, Kitamura A, Sumiyoshi T.. (2015) Discovery of dihydroquinazolinone derivatives as potent, selective, and CNS-penetrant M(1) and M(4) muscarinic acetylcholine receptors agonists., 25 (22): [PMID:26428869] [10.1016/j.bmcl.2015.09.032] |
Source
Source(1):