| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2322937
Max Phase: Preclinical
Molecular Formula: C22H26F2O3
Molecular Weight: 376.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C22H26F2O3/c1-13(25)17-3-5-18(6-4-17)19(27-2)22(23,24)20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,19H,7-12H2,1-2H3
Standard InChI Key: SGTRIUAWIMXEQS-UHFFFAOYSA-N
Associated Targets(Human)
GABA-B receptor 281 Activities
Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 376.44 | Molecular Weight (Monoisotopic): 376.1850 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.33 |
References
| 1. Han C, Salyer AE, Kim EH, Jiang X, Jarrard RE, Powers MS, Kirchhoff AM, Salvador TK, Chester JA, Hockerman GH, Colby DA.. (2013) Evaluation of difluoromethyl ketones as agonists of the γ-aminobutyric acid type B (GABAB) receptor., 56 (6): [PMID:23428109] [10.1021/jm301805e] |
Source
Source(1):