GSK852   Click here for help

GtoPdb Ligand ID: 11690

Synonyms: compound 71 [PMID: 34260229] | GSK-852
Compound class: Synthetic organic
Comment: GSK852 is a potent inhibitor of bromo and extra-terminal domain (BET) proteins (e.g. BRD2-4 and BRDT). It has >1000-fold selectivity for the second bromodomain (BD2) of the proteins over their first bromodomain (BD1).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 87.66
Molecular weight 406.19
XLogP 2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1cc(cc2c1OC[C@@]2(C)c1ccccc1)C(=O)N[C@@H]1[C@@H]2[C@H]1C[C@H](C2)O
Isomeric SMILES CNC(=O)c1cc(cc2c1OC[C@@]2(C)c1ccccc1)C(=O)N[C@@H]1[C@H]2C[C@H](O)C[C@@H]12
InChI InChI=1S/C24H26N2O4/c1-24(14-6-4-3-5-7-14)12-30-21-18(23(29)25-2)8-13(9-19(21)24)22(28)26-20-16-10-15(27)11-17(16)20/h3-9,15-17,20,27H,10-12H2,1-2H3,(H,25,29)(H,26,28)/t15-,16-,17+,20+,24-/m0/s1
InChI Key FNHHVPPSBFQMEL-HURDOVMISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
Synonyms Click here for help
compound 71 [PMID: 34260229] | GSK-852
Database Links Click here for help
GtoPdb PubChem SID 442878716
PubChem CID 138533986
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