XD14   

GtoPdb Ligand ID: 7524

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 127.95
Molecular weight 421.17
XLogP 2.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1[nH]c(c(c1CC)C(=O)C)C)O)CC
Isomeric SMILES CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1[nH]c(c(c1CC)C(=O)C)C)O)CC
InChI InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
InChI Key DPBKLIVPNYGQQG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Database Links
GtoPdb PubChem SID 187051825
PubChem CID 52670832
RCSB PDB Ligand 21Q
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SynPHARM 79935 (in complex with bromodomain containing 4)