compound 50 [PMID: 24313754]   Click here for help

GtoPdb Ligand ID: 8824

Compound class: Synthetic organic
Comment: Compound 50 was identified in a study designed to find inhibitors of BET bromodomains in proteins outside of the BET subfamily [1]. Compound 50 inhibits BET domain activity in several enzymes including cat eye syndrome chromosome region, candidate 2 (CECR2), CREB binding protein (CREBBP) and bromodomain containing 9 (BRD9).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 110.1
Molecular weight 438.15
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1nnc2n1nc(c1ccc(c(c1)NS(=O)(=O)C)N1CCOCC1)c1c2cccc1
Isomeric SMILES Cc1nnc2n1nc(c1ccc(c(c1)NS(=O)(=O)C)N1CCOCC1)c1c2cccc1
InChI InChI=1S/C21H22N6O3S/c1-14-22-23-21-17-6-4-3-5-16(17)20(24-27(14)21)15-7-8-19(26-9-11-30-12-10-26)18(13-15)25-31(2,28)29/h3-8,13,25H,9-12H2,1-2H3
InChI Key MYFFGZYMLKZBPZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL3108800
GtoPdb PubChem SID 252827481
PubChem CID 76317442
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