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ID: ALA470432
Max Phase: Preclinical
Molecular Formula: C19H25N3OS
Molecular Weight: 343.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
Standard InChI: InChI=1S/C19H25N3OS/c1-3-8-21-10-6-15(7-11-21)12-23-18-16-5-4-9-22(16)17-14(2)13-24-19(17)20-18/h4-5,9,13,15H,3,6-8,10-12H2,1-2H3
Standard InChI Key: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 3a (5-HT3a) receptor 3366 Activities
Serotonin 1a (5-HT1a) receptor 14969 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-2c adrenergic receptor 4876 Activities
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Serotonin 2b (5-HT2b) receptor 10323 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 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2a (5-HT2a) receptor 14758 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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Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 2870 Activities
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Serotonin 4 (5-HT4) receptor 7 Activities
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Mus musculus 284745 Activities
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Serotonin 1d (5-HT1d) receptor 65 Activities
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Serotonin 1b (5-HT1b) receptor 2343 Activities
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Acetylcholinesterase 12221 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: 343.50 | Molecular Weight (Monoisotopic): 343.1718 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.77 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 3.98 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.60 |
References
| 1. Lemaître S, Lepailleur A, Bureau R, Butt-Gueulle S, Lelong-Boulouard V, Duchatelle P, Boulouard M, Dumuis A, Daveu C, Lezoualc'h F, Pfeiffer B, Dauphin F, Rault S.. (2009) Novel antagonists of serotonin-4 receptors: synthesis and biological evaluation of pyrrolothienopyrazines., 17 (6): [PMID:19261477] [10.1016/j.bmc.2008.11.045] |
| 2. Lecoutey C, Rochais C, Genest D, Butt-Gueulle S, Ballandonne C, Corvaisier S, Dulin F, Lepailleur A, Sopkova-de Oliveira Santos J, Dallemagne P. (2012) Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands, 3 (5): [10.1039/C2MD20063E] |
Source
Source(1):