ENSARTINIB

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Synonyms
Status
Molecule Category Free-form
UNII SMA5ZS5B22

Structure

InChI Key GLYMPHUVMRFTFV-QLFBSQMISA-N
Smiles C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1
InChI
InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27Cl2FN6O3
Molecular Weight 561.45
AlogP 4.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 122.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
ALK tyrosine kinase receptor inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 0.74 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.74-15 - - -

Target Conservation

Protein: ALK tyrosine kinase receptor
Description: ALK tyrosine kinase receptor
Organism : Homo sapiens
Q9UM73 ENSG00000171094

Cross References

Resources Reference
ChEMBL CHEMBL4113131
DrugBank DB14860
FDA SRS SMA5ZS5B22
SureChEMBL SCHEMBL15131489
ZINC ZINC000199407645
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