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].
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key HXPQWNPLNIEJOW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
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
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