GW841819X   Click here for help

GtoPdb Ligand ID: 7514

Synonyms: KB-75882
Compound class: Synthetic organic
Comment: GW841819X is a small molecule inhibitor of bromodomain and extraterminal (BET) subfamily of bromodomain containing proteins (BCPs; BRD2-4). The compound acts as a mimetic of acetylated lysine, competing for the acetylated histone binding site.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 80.88
Molecular weight 423.17
XLogP 6.61
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NC1N=C(c2ccccc2)c2c(n3c1nnc3C)cccc2)OCc1ccccc1
Isomeric SMILES O=C(NC1N=C(c2ccccc2)c2c(n3c1nnc3C)cccc2)OCc1ccccc1
InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
phenylmethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
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Database Links Click here for help
CAS Registry No. 146135-18-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2153434
GtoPdb PubChem SID 187051816
PubChem CID 13953710
Search Google for chemical match using the InChIKey TUWDLUFFAHHNEF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TUWDLUFFAHHNEF
SynPHARM 79907 (in complex with bromodomain containing 2)
79909 (in complex with bromodomain containing 4)
UniChem Compound Search for chemical match using the InChIKey TUWDLUFFAHHNEF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TUWDLUFFAHHNEF-UHFFFAOYSA-N