compound 6 [PMID: 34333981]   Click here for help

GtoPdb Ligand ID: 11893

Compound class: Synthetic organic
Comment: This is a tool compound that was identified as an inhibitor of the understudied kinase BMP2 inducible kinase (BMP2K) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 130.85
Molecular weight 532.09
XLogP 2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Brc1cnc(nc1NCc1ccc(cc1)S(=O)(=O)N)Nc1cccc(c1)CN1CCOCC1
Isomeric SMILES NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChI InChI=1S/C22H25BrN6O3S/c23-20-14-26-22(27-18-3-1-2-17(12-18)15-29-8-10-32-11-9-29)28-21(20)25-13-16-4-6-19(7-5-16)33(24,30)31/h1-7,12,14H,8-11,13,15H2,(H2,24,30,31)(H2,25,26,27,28)
InChI Key RDROKTFULACVDQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[[5-bromo-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
Database Links Click here for help
GtoPdb PubChem SID 461663448
PubChem CID 145900912
Search Google for chemical match using the InChIKey RDROKTFULACVDQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RDROKTFULACVDQ
UniChem Compound Search for chemical match using the InChIKey RDROKTFULACVDQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RDROKTFULACVDQ-UHFFFAOYSA-N