SR-0813   Click here for help

GtoPdb Ligand ID: 11541

Synonyms: compound 10 [Garnar-Wortzel et al., 2021 | SR0813
Compound class: Synthetic organic
Comment: SR-0813 is a small molecule inhibitor of the transcriptional coactivator ENL's interaction with other proteins [2]. It targets the YEATS domain of ENL (MLLT1) and AF9 (MLLT3). The chemical structure was claimed in patent WO2021021904 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 116.22
Molecular weight 496.23
XLogP 3.93
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1ccc2n(c1)cc(n2)c1cccc(c1)NS(=O)(=O)NCCN1CCCCC1)NC1CCC1
Isomeric SMILES O=C(c1ccc2n(c1)cc(n2)c1cccc(c1)NS(=O)(=O)NCCN1CCCCC1)NC1CCC1
InChI InChI=1S/C25H32N6O3S/c32-25(27-21-7-5-8-21)20-10-11-24-28-23(18-31(24)17-20)19-6-4-9-22(16-19)29-35(33,34)26-12-15-30-13-2-1-3-14-30/h4,6,9-11,16-18,21,26,29H,1-3,5,7-8,12-15H2,(H,27,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 10 [Garnar-Wortzel et al., 2021 | SR0813
Database Links Click here for help
GtoPdb PubChem SID 441604913
PubChem CID 155885713
Search Google for chemical match using the InChIKey GPMTWAPXRJMXCC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GPMTWAPXRJMXCC
UniChem Compound Search for chemical match using the InChIKey GPMTWAPXRJMXCC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GPMTWAPXRJMXCC-UHFFFAOYSA-N