compound 4d [PMID: 21851057]   

GtoPdb Ligand ID: 7516

Compound class: Synthetic organic
Comment: This compound acts a an acetyl-lysine mimetic at the BD1 domains of BRD2 and BRD4 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 55.49
Molecular weight 261.14
XLogP 3.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc(cc(c1)c1c(C)noc1C)C(O)C
Isomeric SMILES CCOc1cc(cc(c1)c1c(C)noc1C)C(O)C
InChI InChI=1S/C15H19NO3/c1-5-18-14-7-12(10(3)17)6-13(8-14)15-9(2)16-19-11(15)4/h6-8,10,17H,5H2,1-4H3
InChI Key AONNGYBECNOVTK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[3-(dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethan-1-ol
Database Links
ChEMBL Ligand CHEMBL1828986
GtoPdb PubChem SID 187051818
PubChem CID 54669868
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SynPHARM 79912 (in complex with bromodomain containing 4)