entrectinib

Ligand id: 8290

Name: entrectinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 85.52
Molecular weight 560.27
XLogP 5.94
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
International Nonproprietary Names
INN number INN
10132 entrectinib
Synonyms
NMS-E628 | RXDX-101
Database Links
CAS Registry No. 1108743-60-7
ChEMBL Ligand CHEMBL1983268
GtoPdb PubChem SID 252166502
PubChem CID 25141092
RCSB PDB Ligand YMX
Search Google for chemical match using the InChIKey HAYYBYPASCDWEQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HAYYBYPASCDWEQ
Search PubMed clinical trials entrectinib
Search PubMed titles entrectinib
Search PubMed titles/abstracts entrectinib
Search UniChem for chemical match using the InChIKey HAYYBYPASCDWEQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HAYYBYPASCDWEQ
Comments
Entrectinib is an oral receptror tyrosine kinase (RTK) inhibitor targeting solid tumours that harbour activating alterations to NTRK1, NTRK2, NTRK3 (the Trk family RTKs), ROS1 or ALK [4]. NTRK1 fusion proteins are becoming recognised as oncogenic-drivers in NSCLC [2], so the ability of the compound to target these and ALK- and ROS1-rearrangements suggests it has the potential to become a very useful oncology agent.