ENTRECTINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EX14
UNII L5ORF0AN1I

Structure

InChI Key HAYYBYPASCDWEQ-UHFFFAOYSA-N
Smiles CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChI
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H34F2N6O2
Molecular Weight 560.65
AlogP 5.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 85.52
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
ALK tyrosine kinase receptor inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 215 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- 70 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 140 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 122-209 - - 21-34.9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 40-349 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 40-349 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Musk family
- - - - 54.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 164 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 393 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- 5-12 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 195 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 0.22-45 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 7-897 - 6.2 -
Unclassified protein
- 28-897 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.22-897 - 6.2 21-54.1

Target Conservation

Protein: Proto-oncogene tyrosine-protein kinase ROS
Description: Proto-oncogene tyrosine-protein kinase ROS
Organism : Homo sapiens
P08922 ENSG00000047936
Protein: ALK tyrosine kinase receptor
Description: ALK tyrosine kinase receptor
Organism : Homo sapiens
Q9UM73 ENSG00000171094

Cross References

Resources Reference
ChEMBL CHEMBL1983268
DrugBank DB11986
DrugCentral 5345
FDA SRS L5ORF0AN1I
Guide to Pharmacology 8290
PDB YMX
PubChem 25141092
SureChEMBL SCHEMBL3512601
ZINC ZINC000043204146
CONTENTS