compound 34 [PMID: 25974391]   Click here for help

GtoPdb Ligand ID: 8396

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 34 is reported as tool compound which acts as an inhibitor of the enzyme tripartite motif containing 24 (TRIM24) and of the bromodomain protein, bromodomain and PHD finger containing, 1 (BRPF1) [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 1
Rotatable bonds 8
Topological polar surface area 118.4
Molecular weight 499.14
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)Oc1cc2c(cc1NS(=O)(=O)c1ccc(c(c1)OC)OC)n(c(=O)n2C)C
Isomeric SMILES COc1ccc(cc1)Oc1cc2c(cc1NS(=O)(=O)c1ccc(c(c1)OC)OC)n(c(=O)n2C)C
InChI InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3
InChI Key KNVIUMWNYXDULF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]benzene-1-sulfonamide
Database Links Click here for help
GtoPdb PubChem SID 252166607
PubChem CID 50796983
RCSB PDB Ligand 4QH
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