TGN4

Ligand id: 8822

Name: TGN4

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 5
Rotatable bonds 29
Topological polar surface area 255.15
Molecular weight 822.45
XLogP 3.42
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[[12-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-5-oxopentanoic acid
Database Links
ChEMBL Ligand CHEMBL365703
PubChem CID 11457116
Search Google for chemical match using the InChIKey WSISVGWHSKNHQQ-JEWAQKBPSA-N
Search Google for chemicals with the same backbone WSISVGWHSKNHQQ
Search UniChem for chemical match using the InChIKey WSISVGWHSKNHQQ-JEWAQKBPSA-N
Search UniChem for chemicals with the same backbone WSISVGWHSKNHQQ
Comments
TGN4 is a thapsigargin analogue designed as an allosteric inhibitor of the sarcoplasmic/endoplasmic reticulum calcium-ATPase (SERCA) [1]. Like thapsigargin, TGN4 disrupts calcium transport by binding to a hydrophobic pocket located in the transmembrane region of SERCA.