| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA220157
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O2
Molecular Weight: 252.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
Standard InChI: InChI=1S/C12H13ClN2O2/c1-17-7-4-8-10-6-14-2-3-15(10)12(16)11(8)9(13)5-7/h4-5,10,14H,2-3,6H2,1H3/t10-/m0/s1
Standard InChI Key: CEPPEHPITSSEAI-JTQLQIEISA-N
Associated Targets(Human)
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 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: 252.70 | Molecular Weight (Monoisotopic): 252.0666 | AlogP: 1.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 7.21 | CX LogP: 0.99 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.12 |
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):