danusertib

Ligand id: 7937

Name: danusertib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 93.8
Molecular weight 474.24
XLogP 3.41
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
International Nonproprietary Names
INN number INN
8993 danusertib
Synonyms
PHA 739358 | PHA-739358
Database Links
CAS Registry No. 827318-97-8
ChEMBL Ligand CHEMBL402548
PubChem CID 11442891
RCSB PDB Ligand 627
Search Google for chemical match using the InChIKey XKFTZKGMDDZMJI-HSZRJFAPSA-N
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Search UniChem for chemical match using the InChIKey XKFTZKGMDDZMJI-HSZRJFAPSA-N
Search UniChem for chemicals with the same backbone XKFTZKGMDDZMJI
SynPHARM 80836 (in complex with aurora kinase A)
Comments
Danusertib is a small-molecule Aurora kinase inhibitor with potential antineoplastic activity. Its discovery is reported in [1] where it is compound 9d.