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ID: ALA221113
Max Phase: Preclinical
Molecular Formula: C14H15F3N2O
Molecular Weight: 284.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
Standard InChI: InChI=1S/C14H15F3N2O/c1-2-8-5-9-11-7-18-3-4-19(11)13(20)12(9)10(6-8)14(15,16)17/h5-6,11,18H,2-4,7H2,1H3/t11-/m0/s1
Standard InChI Key: AZBGLEQDAYJKBP-NSHDSACASA-N
Associated Targets(Human)
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)
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HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)
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Caco-2 (12174 Activities)
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Serum (1292 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Plasma (10718 Activities)
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Serum (604 Activities)
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Mus musculus (284745 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: 284.28 | Molecular Weight (Monoisotopic): 284.1136 | AlogP: 2.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 7.27 | CX LogP: 2.38 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.23 |
References
| 1. Wacker DA, Varnes JG, Malmstrom SE, Cao X, Hung CP, Ung T, Wu G, Zhang G, Zuvich E, Thomas MA, Keim WJ, Cullen MJ, Rohrbach KW, Qu Q, Narayanan R, Rossi K, Janovitz E, Lehman-McKeeman L, Malley MF, Devenny J, Pelleymounter MA, Miller KJ, Robl JA.. (2007) Discovery of (R)-9-ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol- 6(2H)-one, a selective, orally active agonist of the 5-HT(2C) receptor., 50 (6): [PMID:17315987] [10.1021/jm0612968] |
Source
Source(1):