Drug Information

Drug General Information
Drug ID
D09DJX
Former ID
DNC013778
Drug Name
(S,S)-(-)-bis(12)-hupyridone
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529473]
Structure
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2D MOL

3D MOL
Formula
C30H46N4O2
Canonical SMILES
C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O<br />)N4
InChI
1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKey
VFFGYPZORQBRNM-UIOOFZCWSA-N
PubChem Compound ID
445975
Target and Pathway
Target(s) Acetylcholinesterase Target Info Inhibitor [529473]
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 pathway
Pathway Interaction Database ATF-2 transcription factor network
PathWhiz Pathway Phospholipid Biosynthesis
WikiPathways Monoamine Transport
Biogenic Amine Synthesis
Acetylcholine Synthesis
Integrated Pancreatic Cancer Pathway
References
Ref 529473J Med Chem. 2008 Jun 12;51(11):3154-70. Epub 2008 May 15.Exploiting protein fluctuations at the active-site gorge of human cholinesterases: further optimization of the design strategy to develop extremely potent inhibitors.
Ref 529473J Med Chem. 2008 Jun 12;51(11):3154-70. Epub 2008 May 15.Exploiting protein fluctuations at the active-site gorge of human cholinesterases: further optimization of the design strategy to develop extremely potent inhibitors.

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