General
Preferred name
ENTRECTINIB
Synonyms
RXDX-101, NMS-E628 ()
RXDX-101 ()
NMS-E628 ()
Entrectinib (RXDX-101) ()
ROZLYTREK ()
P&D ID
PD012826
CAS
1108743-60-7
Tags
available
drug
obsolete probe
Approved by
PMDA
FDA
First approval
2019
Drug indication
Non-small cell lung cancer
Neoplasm
Solid tumour/cancer
Neuroblastoma
Mammary analogue secretory carcinoma
Colorectal cancer
Drug Status
approved
investigational
Max Phase
4.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Entrectinib (NMS-E628) is an orally active, BBB-penetrated and centrally active inhibitor of TrkA/B/C, ROS1 and ALK, with IC50 values of 1, 3, 5, 12 and 7 nM, respectively. Entrectinib induces apoptosis and cycle arrest in cancer cells, has antitumor activity, and attenuates bleomycin-induced lung fibrosis in mice[1][2][3].
PRICE 83
DESCRIPTION Entrectinib is an oral, brain penetrant, receptor tyrosine kinase (RTK) inhibitor that targets solid tumours that harbour activating alterations in NTRK1, NTRK2, NTRK3 (the Trk family RTKs), ROS1 or ALK . NTRK1 fusion proteins are becoming recognised as oncogenic-drivers in NSCLC , so the ability of the compound to target these and ALK- and ROS1-rearrangements suggests it has the potential to become a useful oncology agent.
More recently entrectinib has been shown to inhibit NLRP3 inflammasome assembly and activation via a direct interaction with NIMA related kinase 7 (NEK7) that disrupts the NLRP3-NEK7 interaction . This discovery suggests a role for entrectinib as an intervention for inflammasome-related diseases. (GtoPdb)
DESCRIPTION On august 2019, FDA approved entrectinib to treat adult patients with metastatic non-small cell lung cancer (NSCLC) whose tumors are ROS1-positive and to treat adult and pediatric patients 12 years of age and older with solid tumors (PKIDB)
DESCRIPTION Entrectinib (RXDX-101) is a Trk, ROS1, and ALK inhibitor that inhibits TrkA, TrkB, TrkC, ROS1, and ALK (IC50=1/3/5/12/7 nM) with oral activity and blood-brain-barrier penetration. Entrectinib exhibits both antitumor and CNS activity. (TargetMol Bioactive Compound Library)
Cell lines
8
Organisms
1
Compound Sets
24
AdooQ Bioactive Compound Library
A15801
Cayman Chemical Bioactives
19476
ChEMBL Approved Drugs
CHEMBL1983268
ChEMBL Drugs
CHEMBL1983268
Clinical kinase drugs
Drug Repurposing Hub
DrugBank
DB11986
DrugBank Approved Drugs
DB11986
DrugCentral
5345
DrugCentral Approved Drugs
5345
DrugMAP
DMMPTLH
DrugMAP Approved Drugs
DMMPTLH
EUbOPEN Chemogenomics Library
EUB0002099
Guide to Pharmacology
8290
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL1983268
LSP-OptimalKinase library (Laboratory of Systems Pharmacology)
CHEMBL1983268
MedChem Express Bioactive Compound Library
HY-12678
NCATS Inxight Approved Drugs
L5ORF0AN1I
NIH Approved Oncology Drugs
440804559
Obsolete Compounds
entrectinib
PKIDB
ReFrame library
Selleckchem Bioactive Compound Library
entrectinib-rxdx-101
TargetMol Bioactive Compound Library
T3678
External IDs
32
Properties
(calculated by RDKit )
Molecular Weight
560.27
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
3
Rotatable Bonds
7
Ring Count
6
Aromatic Ring Count
4
cLogP
5.03
TPSA
85.52
Fraction CSP3
0.35
Chiral centers
0.0
Largest ring
6.0
QED
0.29
Structural alerts
1
historic compounds (Chemical Probes.org)
Obsolete
Custom attributes
(extracted from source data)
Targets
NTRK1,NTRK2,NTRK3,ROS1,ALK
Pathway
Angiogenesis
Autophagy
Immunology/Inflammation
Tyrosine Kinase/Adaptors
Neuronal Signaling
Protein Tyrosine Kinase/RTK
Indication
non-small cell lung cancer (NSCLC)
Target
ALK, NTRK1, NTRK2, NTRK3, ROS1
Anaplastic lymphoma kinase (ALK)
ROS Kinase
Trk Receptor
ALK,Autophagy,ROS1,Trk receptor
NTRK1
NTRK2
NTRK3
Ros1
ALK
ROS
TrkA
TrkB
TrkC
MOA
ALK tyrosine kinase receptor inhibitor, proto-oncogene tyrosine protein kinase inhibitor
Recommended Cell Concentration
None
Source data