GPR4 antagonist 3b   Click here for help

GtoPdb Ligand ID: 10207

Synonyms: compound 3b [PMID: 27190599]
Compound class: Synthetic organic
Comment: Compound 3b is reported as a selective antagonist of the acid-sensing GPCR, GPR4 [1]. It is a suitable pharmacological tool for in vtro and in vivo study of GPR4's role in tissue acidosis and consequential pathological tissue damage.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 45.98
Molecular weight 479.3
XLogP 5.95
No. Lipinski's rules broken 1
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Canonical SMILES CCc1nc2c(n1Cc1ccc3c(c1)CCc1c(N3)ccc(c1)CN1CCCCC1)nc(cc2C)C
Isomeric SMILES CCc1nc2c(n1Cc1ccc3c(c1)CCc1c(N3)ccc(c1)CN1CCCCC1)nc(cc2C)C
InChI InChI=1S/C31H37N5/c1-4-29-34-30-21(2)16-22(3)32-31(30)36(29)20-24-9-13-28-26(18-24)11-10-25-17-23(8-12-27(25)33-28)19-35-14-6-5-7-15-35/h8-9,12-13,16-18,33H,4-7,10-11,14-15,19-20H2,1-3H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 3b [PMID: 27190599]
Database Links Click here for help
Specialist databases
GPCRdb Ligand GPR4 antagonist 3b
Other databases
BindingDB Ligand 50175290
ChEMBL Ligand CHEMBL3810385
GtoPdb PubChem SID 381744889
PubChem CID 127043060
Search Google for chemical match using the InChIKey YFBWGDXTUXTMEM-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey YFBWGDXTUXTMEM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YFBWGDXTUXTMEM-UHFFFAOYSA-N