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ID: ALA136354
Max Phase: Preclinical
Molecular Formula: C11H14F3NO2
Molecular Weight: 249.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(F)(F)F)c(OC)cc1CCN
Standard InChI: InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3
Standard InChI Key: LYXGNMLWYONZID-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 162 Activities
Serotonin 1a (5-HT1a) receptor 8655 Activities
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Rattus norvegicus 775804 Activities
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Serotonin 2a (5-HT2a) receptor 280 Activities
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Serotonin 2c (5-HT2c) receptor 18 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: 249.23 | Molecular Weight (Monoisotopic): 249.0977 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 1.95 | CX LogD: -0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.89 | Np Likeness Score: -0.03 |
References
| 1. Nichols DE, Frescas S, Marona-Lewicka D, Huang X, Roth BL, Gudelsky GA, Nash JF.. (1994) 1-(2,5-Dimethoxy-4-(trifluoromethyl)phenyl)-2-aminopropane: a potent serotonin 5-HT2A/2C agonist., 37 (25): [PMID:7996545] [10.1021/jm00051a011] |
Source
Source(1):