compound 8c [PMID: 28760529]   Click here for help

GtoPdb Ligand ID: 9671

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 8c is a potent B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor with a favourable pharmacokinetic profile for drug development [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 102.73
Molecular weight 417.11
XLogP 2.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCc2c(N1)ccc(c2)Nc1cc(OC2CCOCC2)c(cc1Cl)[N+](=O)[O-]
Isomeric SMILES O=C1CCc2c(N1)ccc(c2)Nc1cc(OC2CCOCC2)c(cc1Cl)[N+](=O)[O-]
InChI InChI=1S/C20H20ClN3O5/c21-15-10-18(24(26)27)19(29-14-5-7-28-8-6-14)11-17(15)22-13-2-3-16-12(9-13)1-4-20(25)23-16/h2-3,9-11,14,22H,1,4-8H2,(H,23,25)
InChI Key RRELDGDKULRRDM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-{[2-chloro-4-nitro-5-(oxan-4-yloxy)phenyl]amino}-3,4-dihydro-1H-quinolin-2-one
Database Links Click here for help
GtoPdb PubChem SID 348353630
PubChem CID 131801156
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