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ID: ALA28651
Max Phase: Preclinical
Molecular Formula: C19H22N4S
Molecular Weight: 338.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
Standard InChI: InChI=1S/C19H22N4S/c1-24-17-6-4-16(5-7-17)23-11-9-22(10-12-23)14-15-13-21-19-18(15)3-2-8-20-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)
Standard InChI Key: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Serotonin 2a (5-HT2a) receptor 14758 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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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 2c (5-HT2c) receptor 11471 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Kappa opioid receptor 16155 Activities
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Delta opioid receptor 15096 Activities
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Mu opioid receptor 19785 Activities
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Histamine H1 receptor 7573 Activities
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Glutamate [NMDA] receptor 933 Activities
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Muscarinic acetylcholine receptor M2 10671 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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Muscarinic acetylcholine receptor M5 4677 Activities
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Associated Targets(non-human)
Dopamine D4 receptor 285 Activities
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Dopamine D2 receptor 7893 Activities
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Dopamine D3 receptor 1050 Activities
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Dopamine D1 receptor 1900 Activities
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Dopamine D5 receptor 30 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: 338.48 | Molecular Weight (Monoisotopic): 338.1565 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 3.53 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.79 |
References
| 1. Huang Y, Kegeles LS, Bae S, Hwang D, Roth BL, Savage JE, Laruelle M.. (2001) Synthesis of potent and selective dopamine D(4) antagonists as candidate radioligands., 11 (11): [PMID:11378358] [10.1016/s0960-894x(01)00241-4] |
Source
Source(1):