ET bromodomain inhibitor   Click here for help

GtoPdb Ligand ID: 7808

PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure shown here is the (1S-2R) isomer of the compound ET, this represented the minor product of the synthesis [1], with the major component being the (1S-2S) isomer. Data from the manuscript was produced using the former isomer, simply called ET in the text.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 78.08
Molecular weight 438.15
XLogP 6.35
No. Lipinski's rules broken 1
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Canonical SMILES COC(=O)C(C1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC)CC
Isomeric SMILES COC(=O)[C@@H]([C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC)CC
InChI InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
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Compound class Synthetic organic
IUPAC Name Click here for help
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Database Links Click here for help
GtoPdb PubChem SID 223366139
PubChem CID 86277843
RCSB PDB Ligand 31P
Search Google for chemical match using the InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N
Search Google for chemicals with the same backbone WGMDCNPABCIZCD
SynPHARM 80624 (in complex with bromodomain containing 2)
UniChem Compound Search for chemical match using the InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N
UniChem Connectivity Search for chemical match using the InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N