(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

Alternative Forms

  1. Parent:

    ALA3417707

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Associated Targets(non-human)

Slc6a1 GABA transporter 1 (233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 353.42Molecular Weight (Monoisotopic): 353.1739AlogP: 2.65#Rotatable Bonds: 7
Polar 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: 0.45
Aromatic 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]

Source