cenisertib

Ligand id: 9927

Name: cenisertib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 99.41
Molecular weight 451.25
XLogP 1.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
International Nonproprietary Names
INN number INN
9355 cenisertib
Synonyms
AS-703569 | AS703569 [1] | compound 2 [PMID: 22695126] | compound 60a [WO2005118544A2] | enantiomer E1 [WO2005118544A2] | R-763 | R763
Comments
Cenisertib is an Aurora kinase A/B inhibitor that was developed for anti-cancer potential [1]. We show the compound with chirality as specified by the IUPAC name submitted to the WHO for INN registration. It is compound 60a as claimed in patent WO2005118544A2 [3].
Cenisertib has improved aqueous solubility compared to the dual inhibitor ABT-348 (ilorasertib). Preclinical anti-proliferative efficacy of cenisertib has been demonstrated in a wide range of xenograft models [4] and cell lines [2].
Database Links
BindingDB Ligand 50389967
CAS Registry No. 871357-89-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL1614709
GtoPdb PubChem SID 363894221
PubChem CID 11569967
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