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ID: ALA3946661
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)cc1
Standard InChI: InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
Standard InChI Key: ZKTUDHGKQCWRDH-FQEVSTJZSA-N
Associated Targets(non-human)
Htr1a Serotonin 1a (5-HT1a) receptor (193 Activities)
Htr1d Serotonin 1d (5-HT1d) receptor (46 Activities)
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Htr2a Serotonin 2a (5-HT2a) receptor (280 Activities)
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Htr2b Serotonin 2b (5-HT2b) receptor (25 Activities)
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Htr2c Serotonin 2c (5-HT2c) receptor (18 Activities)
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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)
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Adra1a Alpha-1a adrenergic receptor (3 Activities)
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Adra1b Alpha-1b adrenergic receptor (4 Activities)
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Adra1d Alpha-1d adrenergic receptor (7 Activities)
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Drd1 Dopamine D1 receptor (58 Activities)
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Drd2 Dopamine D2 receptor (252 Activities)
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Drd3 Dopamine D3 receptor (6 Activities)
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Drd4 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: 338.45 | Molecular Weight (Monoisotopic): 338.1994 | AlogP: 2.83 | #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: 6.94 | CX LogP: 3.63 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.17 |
References
| 1. (2015) Morpholino compounds, uses and methods, |
Source
Source(1):