compound 1k [PMID: 35912476]   Click here for help

GtoPdb Ligand ID: 12104

Compound class: Synthetic organic
Comment: This compound is a mitogen-activated protein kinase kinase 7 (MKK7; MAP2K7) inhibitor [1]. MKK7 exclusively phosphorylates downstream JNK, and represents an attractive molecular target for selectively modifying JNK signalling in human disease. 1K is suitable for in vitro work but its physicochemical properties would need to be optimised further for in vivo applications.
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 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 120.64
Molecular weight 479.2
XLogP 2.78
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1nnn(c1)CC(c1ccccc1)(F)F
Isomeric SMILES Nc1c2c(ncn1)n(nc2c1nnn(c1)CC(c1ccccc1)(F)F)[C@H]1CN(CCC1)C(=O)C=C
InChI InChI=1S/C23H23F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h2-5,7-8,12,14,16H,1,6,9-11,13H2,(H2,26,27,28)/t16-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 472319226
PubChem CID 165368930
Search Google for chemical match using the InChIKey DGJMHKMYSDYOFP-MRXNPFEDSA-N
Search Google for chemicals with the same backbone DGJMHKMYSDYOFP
UniChem Compound Search for chemical match using the InChIKey DGJMHKMYSDYOFP-MRXNPFEDSA-N
UniChem Connectivity Search for chemical match using the InChIKey DGJMHKMYSDYOFP-MRXNPFEDSA-N