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ID: ALA560177
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O
Molecular Weight: 341.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
Standard InChI: InChI=1S/C19H20ClN3O/c20-17-6-3-7-18(12-17)23-11-10-22(19(23)24)9-8-21-13-15-4-1-2-5-16(15)14-21/h1-7,12H,8-11,13-14H2
Standard InChI Key: TZQRQWWAQZCVET-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Dopamine D2 receptor 23596 Activities
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HERG 29587 Activities
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Liver microsomes 16955 Activities
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Histamine H1 receptor 7573 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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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Serotonin 1a (5-HT1a) receptor 14969 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 4 (5-HT4) receptor 2068 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 2a (5-HT2a) receptor 14758 Activities
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Dopamine D4 receptor 7907 Activities
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Serotonin transporter 12625 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Serotonin 1b (5-HT1b) receptor 2343 Activities
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Serotonin 1d (5-HT1d) receptor 65 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: 341.84 | Molecular Weight (Monoisotopic): 341.1295 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.97 | CX LogP: 3.12 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.82 |
References
| 1. Micheli F, Holmes I, Arista L, Bonanomi G, Braggio S, Cardullo F, Di Fabio R, Donati D, Gentile G, Hamprecht D, Terreni S, Heidbreder C, Savoia C, Griffante C, Worby A.. (2009) Dopamine D(3) receptor antagonists: The quest for a potentially selective PET ligand. Part two: Lead optimization., 19 (15): [PMID:19553113] [10.1016/j.bmcl.2009.06.028] |
| 2. Holmes IP, Micheli F, Gaines S, Lorthioir O, Watson SP, Fabio RD, Gentile G, Heidbreder C, Savoia C, Worby A.. (2009) Dopamine D3 receptor antagonists: the quest for a potentially selective PET ligand. Part one: lead identification., 19 (16): [PMID:19560918] [10.1016/j.bmcl.2009.06.043] |
| 3. Bennacef I, Salinas CA, Bonasera TA, Gunn RN, Audrain H, Jakobsen S, Nabulsi N, Weinzimmer D, Carson RE, Huang Y, Holmes I, Micheli F, Heidbreder C, Gentile G, Rossi T, Laruelle M.. (2009) Dopamine D3 receptor antagonists: the quest for a potentially selective PET ligand. Part 3: Radiosynthesis and in vivo studies., 19 (17): [PMID:19635669] [10.1016/j.bmcl.2009.07.055] |
Source
Source(1):