BI-9564   Click here for help

GtoPdb Ligand ID: 8950

PDB Ligand
Compound class: Synthetic organic
Comment: BI-9564 is an inhibitor of bromodomains in BRD7 and BRD9 [1-2]. BI-9564 is one of the compounds available from the Structural Genomics Consortium's epigenetic probes set. It was developed in collaboration with Boehringer Ingelheim.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 56.59
Molecular weight 353.17
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(CN(C)C)c(cc1c1cn(C)c(=O)c2c1ccnc2)OC
Isomeric SMILES COc1cc(CN(C)C)c(cc1c1cn(C)c(=O)c2c1ccnc2)OC
InChI InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3
InChI Key BJFSUDWKXGMUKA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl}-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one
Database Links Click here for help
GtoPdb PubChem SID 310264731
PubChem CID 117072549
RCSB PDB Ligand 5U6
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SynPHARM 83214 (in complex with bromodomain containing 9)

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Tocris
BI 9564
Cat. No. 5590