ENTRECTINIB

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Trade Names:
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EX14
UNII: L5ORF0AN1I

Structure
InChI Key HAYYBYPASCDWEQ-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR ALK tyrosine kinase receptor 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 TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 28-897 - 6 -
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 - - 21
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 112 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 112 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Musk family
- - - - 54
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
- 5-7 - - -
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
- 0-45 - - -
Enzyme Transferase
- 4653 - - -
Unclassified protein
- 28-897 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Carcinoma, Lobular 2 D018275 ClinicalTrials
Glioma 1 D005910 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1108743-60-7
ChEMBL CHEMBL1983268
DrugBank DB11986
DrugCentral 5345
FDA SRS L5ORF0AN1I
Guide to Pharmacology 8290
PDB YMX
PubChem 25141092
SureChEMBL SCHEMBL3512601
ZINC ZINC000043204146
CONTENTS