GNE-064   Click here for help

GtoPdb Ligand ID: 12206

Synonyms: compound 5 [PMID: 35930799] | GNE064
Compound class: Synthetic organic
Comment: GNE-064 is a selective and orally active small molecule inhibitor of SMARCA4, SMARCA2 and PBRM1 bromodomain-containing proteins, that can be used as a probe to study the functions of these proteins [1]. Its high solubility suggests that it may be suitable for in vivo studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 95.58
Molecular weight 327.17
XLogP 1.7
No. Lipinski's rules broken 0
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Canonical SMILES C[C@@H]1CN(CCN1C(=O)C)c1cc(nnc1N)c1ccccc1O
Isomeric SMILES C[C@@H]1CN(CCN1C(=O)C)c1cc(nnc1N)c1ccccc1O
InChI InChI=1S/C17H21N5O2/c1-11-10-21(7-8-22(11)12(2)23)15-9-14(19-20-17(15)18)13-5-3-4-6-16(13)24/h3-6,9,11,24H,7-8,10H2,1-2H3,(H2,18,20)/t11-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 5 [PMID: 35930799] | GNE064
Database Links Click here for help
BindingDB Ligand 394530
GtoPdb PubChem SID 472319326
PubChem CID 137029447
Search Google for chemical match using the InChIKey FHRKRGDHMCCDEO-LLVKDONJSA-N
Search Google for chemicals with the same backbone FHRKRGDHMCCDEO
UniChem Compound Search for chemical match using the InChIKey FHRKRGDHMCCDEO-LLVKDONJSA-N
UniChem Connectivity Search for chemical match using the InChIKey FHRKRGDHMCCDEO-LLVKDONJSA-N