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
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.
Database Links
CAS Registry No. 1108743-60-7
ChEMBL Ligand CHEMBL1983268
GtoPdb PubChem SID 252166502
PubChem CID 25141092
RCSB PDB Ligand YMX
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