empesertib

Ligand id: 9427

Name: empesertib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 123.07
Molecular weight 559.17
XLogP 5.12
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
International Nonproprietary Names
INN number INN
10550 empesertib
Synonyms
BAY1161909 | Mps1-IN-5
Database Links
CAS Registry No. 1443763-60-7 (source: WHO INN)
GtoPdb PubChem SID 328083527
PubChem CID 71599640
RCSB PDB Ligand 8QW
Search Google for chemical match using the InChIKey NRJKIOCCERLIDG-GOSISDBHSA-N
Search Google for chemicals with the same backbone NRJKIOCCERLIDG
Search PubMed clinical trials empesertib
Search PubMed titles empesertib
Search PubMed titles/abstracts empesertib
Search UniChem for chemical match using the InChIKey NRJKIOCCERLIDG-GOSISDBHSA-N
Search UniChem for chemicals with the same backbone NRJKIOCCERLIDG
SynPHARM 84085 (in complex with TTK protein kinase)
Comments
Empesertib (BAY1161909) is an orally bioavailable, selective inhibitor of the monopolar spindle 1 (Mps1; gene symbol TTK) serine/threonine kinase [1].