Drug General Information
Drug ID
D00DKI
Former ID
DNC005658
Drug Name
(+/-)-huprineY hydrochloride
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528570]
Structure
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2D MOL

3D MOL

Formula
C17H18Cl2N2
Canonical SMILES
CC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N.Cl
InChI
1S/C17H17ClN2.ClH/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19;/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20);1H
InChIKey
PIFZZHUTNUAVBT-UHFFFAOYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Acetylcholinesterase Target Info Inhibitor [528570]
Cholinesterase Target Info Inhibitor [528570]
KEGG Pathway Glycerophospholipid metabolism
Cholinergic synapse
PANTHER Pathway Muscarinic acetylcholine receptor 1 and 3 signaling pathway
Muscarinic acetylcholine receptor 2 and 4 signaling pathway
Nicotinic acetylcholine receptor signaling pathwayP00042:Muscarinic acetylcholine receptor 1 and 3 signaling pathway
Nicotinic acetylcholine receptor signaling pathway
Pathway Interaction Database ATF-2 transcription factor network
PathWhiz Pathway Phospholipid Biosynthesis
WikiPathways Monoamine Transport
Biogenic Amine Synthesis
Acetylcholine Synthesis
Integrated Pancreatic Cancer PathwayWP229:Irinotecan Pathway
References
Ref 528570J Med Chem. 2006 Nov 16;49(23):6833-40.Binding of 13-amidohuprines to acetylcholinesterase: exploring the ligand-induced conformational change of the gly117-gly118 peptide bond in the oxyanion hole.
Ref 528570J Med Chem. 2006 Nov 16;49(23):6833-40.Binding of 13-amidohuprines to acetylcholinesterase: exploring the ligand-induced conformational change of the gly117-gly118 peptide bond in the oxyanion hole.

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