NCG21   Click here for help

GtoPdb Ligand ID: 5587

Synonyms: compound 12 [PMID: 19007110] [1] | NGC21
Compound class: Synthetic organic
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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 10
Topological polar surface area 62.66
Molecular weight 376.18
XLogP 5.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCc1ccc(cc1)OCCN(c1ccccn1)c1ccccc1
Isomeric SMILES OC(=O)CCCc1ccc(cc1)OCCN(c1ccccn1)c1ccccc1
InChI InChI=1S/C23H24N2O3/c26-23(27)11-6-7-19-12-14-21(15-13-19)28-18-17-25(20-8-2-1-3-9-20)22-10-4-5-16-24-22/h1-5,8-10,12-16H,6-7,11,17-18H2,(H,26,27)
InChI Key WQXHZCYCKCQFQP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-{2-[phenyl(pyridin-2-yl)amino]ethoxy}phenyl)butanoic acid
Synonyms Click here for help
compound 12 [PMID: 19007110] [1] | NGC21
Database Links Click here for help
Specialist databases
GPCRdb Ligand NCG21
Other databases
ChEMBL Ligand CHEMBL463785
GtoPdb PubChem SID 178102222
PubChem CID 25098573
Search Google for chemical match using the InChIKey WQXHZCYCKCQFQP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WQXHZCYCKCQFQP
UniChem Compound Search for chemical match using the InChIKey WQXHZCYCKCQFQP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WQXHZCYCKCQFQP-UHFFFAOYSA-N