vanin-1 inhibitor [PMID: 33196323]   Click here for help

GtoPdb Ligand ID: 11718

Synonyms: example 1 [WO2016193844A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This vanin 1 inhibitor was claimed (as Example 1) in Pfizer's patent WO2016193844A1 [2], and the structure was disclosed in a peer reviewed publication in 2021 [3]. Blocking the pantetheinase activity of vanin 1 did not provide the hypothesised protective effect in models of acute and chronic kidney disease.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 104.45
Molecular weight 342.12
XLogP 1.09
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#Cc1cccc(c1)C(=O)c1cnc(nc1)NC1(CC1)c1cncnc1
Isomeric SMILES O=C(c1cc(ccc1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1
InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 1 [WO2016193844A1]
Database Links Click here for help
BindingDB Ligand 394644
GtoPdb PubChem SID 458923753
PubChem CID 124112161
Search Google for chemical match using the InChIKey OJUWWGHSEBTYGS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OJUWWGHSEBTYGS
UniChem Compound Search for chemical match using the InChIKey OJUWWGHSEBTYGS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OJUWWGHSEBTYGS-UHFFFAOYSA-N