XMD17-109

Ligand id: 9406

Name: XMD17-109

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 97.38
Molecular weight 638.37
XLogP 4.45
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms
compound 26 [PMID: 24239623] | ERK5-IN-1 [1]
Database Links
BindingDB Ligand 50434070
CAS Registry No. 1435488-37-1 (source: PubChem)
ChEMBL Ligand CHEMBL2381340
PubChem CID 71604307
Search Google for chemical match using the InChIKey XVBGRTMNFNMINE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XVBGRTMNFNMINE
Search UniChem for chemical match using the InChIKey XVBGRTMNFNMINE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XVBGRTMNFNMINE
Comments
XMD17-109 (ERK5-IN-1) is a potent and selective inhibitor of mitogen-activated protein kinase 7 (a.k.a. ERK5) [1], useful as a tool to investigate the ERK5 signalling pathway.