NE 52-QQ57   Click here for help

GtoPdb Ligand ID: 10206

Synonyms: example 35 [WO2012131633A1] [1] | GPR4 antagonist 13 [4] | NE52-QQ57
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NE 52-QQ57 is an orally bioavailable, selective antagonist of the class A orphan GPCR, GPR4 [4]. It is one of the chemical structures claimed in Novartis' patent WO2012131633A1 [1].
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 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 81.14
Molecular weight 416.23
XLogP 4.24
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCc1nn2c(c1Cc1ccc(cc1)c1nnc(o1)C1CCNCC1)nc(cc2C)C
Isomeric SMILES CCc1nn2c(c1Cc1ccc(cc1)c1nnc(o1)C1CCNCC1)nc(cc2C)C
InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 35 [WO2012131633A1] [1] | GPR4 antagonist 13 [4] | NE52-QQ57
Database Links Click here for help
Specialist databases
GPCRdb Ligand NE 52-QQ57
Other databases
BindingDB Ligand 123510
ChEMBL Ligand CHEMBL3675743
GtoPdb PubChem SID 381744888
PubChem CID 68379135
Search Google for chemical match using the InChIKey HXPQWNPLNIEJOW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HXPQWNPLNIEJOW
UniChem Compound Search for chemical match using the InChIKey HXPQWNPLNIEJOW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HXPQWNPLNIEJOW-UHFFFAOYSA-N