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ID: ALA3946540
Max Phase: Preclinical
Molecular Formula: C21H25ClN2O2
Molecular Weight: 372.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
Standard InChI: InChI=1S/C21H25ClN2O2/c22-18-5-3-6-19(14-18)26-16-20-15-23(12-13-25-20)10-11-24-9-8-17-4-1-2-7-21(17)24/h1-7,14,20H,8-13,15-16H2/t20-/m0/s1
Standard InChI Key: QAJBOIGVHPCSNX-FQEVSTJZSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 193 Activities
Serotonin 1d (5-HT1d) receptor 46 Activities
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Serotonin 2a (5-HT2a) receptor 280 Activities
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Serotonin 2b (5-HT2b) receptor 25 Activities
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Serotonin 2c (5-HT2c) receptor 18 Activities
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Alpha-1a adrenergic receptor 3 Activities
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Alpha-1b adrenergic receptor 4 Activities
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Alpha-1d adrenergic receptor 7 Activities
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Dopamine D1 receptor 58 Activities
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Dopamine D2 receptor 252 Activities
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Dopamine D3 receptor 6 Activities
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Dopamine D4 receptor 24 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: 372.90 | Molecular Weight (Monoisotopic): 372.1605 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.89 | CX LogP: 4.23 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.49 |
References
| 1. (2015) Morpholino compounds, uses and methods, |
Source
Source(1):