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(R)-1-(2-(phenyl(pyridin-2-yl)methyleneaminooxy)ethyl)piperidine-3-carboxylic acid ID: ALA3417707
Chembl Id: CHEMBL3417707
PubChem CID: 118734961
Max Phase: Preclinical
Molecular Formula: C20H23N3O3
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccccc2)c2ccccn2)C1
Standard InChI: InChI=1S/C20H23N3O3/c24-20(25)17-9-6-12-23(15-17)13-14-26-22-19(16-7-2-1-3-8-16)18-10-4-5-11-21-18/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,25)/b22-19-/t17-/m1/s1
Standard InChI Key: BTSKYTGWHMQLHC-LLWUOSFCSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 353.42Molecular Weight (Monoisotopic): 353.1739AlogP: 2.65#Rotatable Bonds: 7Polar Surface Area: 75.02Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.19CX Basic pKa: 8.09CX LogP: 0.51CX LogD: 0.45Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.47Np Likeness Score: -0.94
References 1. Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF.. (2015) A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)., 58 (5): [PMID:25679268 ] [10.1021/jm5015428 ]