XMD8-92

Ligand id: 8057

Name: XMD8-92

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 94.06
Molecular weight 474.24
XLogP 3.42
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms
XMD 8-92
Database Links
CAS Registry No. 1234480-50-2
ChEBI CHEBI:60325
ChEMBL Ligand CHEMBL1673046
PubChem CID 46843772
RCSB PDB Ligand 4WG
Search Google for chemical match using the InChIKey QAPAJIZPZGWAND-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QAPAJIZPZGWAND
Search UniChem for chemical match using the InChIKey QAPAJIZPZGWAND-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QAPAJIZPZGWAND
SynPHARM 81091 (in complex with mitogen-activated protein kinase 7)
Comments
XMD8-92 is an investigational inhibitor of the mitogen-activated protein kinase, ERK5 (mitogen-activated protein kinase 7, aka BMK1) [1].