compound 15 [Hay et al., 2013]   

GtoPdb Ligand ID: 7528

Compound class: Synthetic organic
Comment: The reference for the discovery of this compound is [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 46.26
Molecular weight 305.14
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1onc(c1c1ccc2c(c1)C(O)(CC2)c1ccccc1)C
Isomeric SMILES Cc1onc(c1c1ccc2c(c1)C(O)(CC2)c1ccccc1)C
InChI InChI=1S/C20H19NO2/c1-13-19(14(2)23-21-13)16-9-8-15-10-11-20(22,18(15)12-16)17-6-4-3-5-7-17/h3-9,12,22H,10-11H2,1-2H3
InChI Key SEOJJNHYXOQNOZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-(dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol
Database Links
ChEMBL Ligand CHEMBL3220860
GtoPdb PubChem SID 187051829
PubChem CID 72684073
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SynPHARM 79940 (in complex with bromodomain containing 4)