amcasertib

Ligand id: 9924

Name: amcasertib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 118.36
Molecular weight 539.24
XLogP 6.69
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
International Nonproprietary Names
INN number INN
10119 amcasertib
Synonyms
BBI-503 | BBI503
Comments
Amcasertib (BBI503) is a first-in-class, orally active, cancer stemness kinase inhibitor has been developed by Boston Biomedical for potential anticancer activity [1]. by targeting certain kinase enzymes it is reported to inhibit Nanog (NANOG; Q9H9S0) and other signalling pathways that control stem-cell replication, survival and differentiation. To date (April 2018) the only reports of BBI503 mechanism of action and clinical efficacy are in the form of meeting abstracts, and not in peer reviewed articles. Amcasertib is one of the chemical structures claimed in patent US8299106B2 [2], which were discussed as potential PDGFRα inhibitors therein.
Database Links
CAS Registry No. 1129403-56-0 (source: WHO INN record)
GtoPdb PubChem SID 363894218
PubChem CID 74403975
Search Google for chemical match using the InChIKey QDWKGEFGLQMDAM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QDWKGEFGLQMDAM
Search PubMed clinical trials amcasertib
Search PubMed titles amcasertib
Search PubMed titles/abstracts amcasertib
Search UniChem for chemical match using the InChIKey QDWKGEFGLQMDAM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QDWKGEFGLQMDAM