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
ChEMBL Ligand CHEMBL463785
GtoPdb PubChem SID 178102222
PubChem CID 25098573
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