CpdA (parent molecule)   Click here for help

GtoPdb Ligand ID: 11317

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The chloride salt of CpdA has been described as a dissociating glucocorticoid receptor (GR) ligand [1-2]. CpdA is a synthetic version of a plant-derived substance.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 38.33
Molecular weight 227.07
XLogP 1.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNCC(c1ccc(cc1)OC(=O)C)Cl
Isomeric SMILES CNCC(c1ccc(cc1)OC(=O)C)Cl
InChI InChI=1S/C11H14ClNO2/c1-8(14)15-10-5-3-9(4-6-10)11(12)7-13-2/h3-6,11,13H,7H2,1-2H3
InChI Key VZCQEZNQVVYTJC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[4-[1-chloro-2-(methylamino)ethyl]phenyl] acetate
Database Links Click here for help
CAS Registry No. 136529-69-6 (source: PubChem)
GtoPdb PubChem SID 434321752
PubChem CID 9838148
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