GW841819X   

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key TUWDLUFFAHHNEF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
phenylmethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
Synonyms
KB-75882
Database Links
CAS Registry No. 146135-18-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2153434
GtoPdb PubChem SID 187051816
PubChem CID 13953710
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Search UniChem for chemical match using the InChIKey TUWDLUFFAHHNEF-UHFFFAOYSA-N
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SynPHARM 79907 (in complex with bromodomain containing 2)
79909 (in complex with bromodomain containing 4)