OSIMERTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EB04
UNII 3C06JJ0Z2O

Structure

InChI Key DUYJMQONPNNFPI-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChI
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33N7O2
Molecular Weight 499.62
AlogP 4.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 87.55
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 1.9
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 4-5.2
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase BRSK subfamily
- - - - 7
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - - 0.4
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- - - - 4.4
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - - - 0
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - - - 5
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - - 5-5.1
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - - - 0
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 1.7-12
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - - 0
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - 0
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 3.8
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family Other protein kinase PLK2
- - - - 0
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - - - 78
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 0-9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - - - 8.5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
2-667 0.002-911 - 1.5-14 16.3-100
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - - - -7.6-1.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - - - 2.4
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 912 - - 25-31
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - - 0.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - - 0.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - - 9.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - - - 10.7-57
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 12.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - - - 3.8
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - - - 16
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - - - 71
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - - - 6
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 177 - - -
Enzyme Transferase
- - - -
Enzyme
2-667 0.002-911 - 1.5-14 16.3-100
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 570 - - -
Other cytosolic protein
- - - - 5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-700 0.002-980 - 1.5-14 -39.7-100
Mus musculus
- 1-780 - - 100

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648

Related Entries

Cross References

Resources Reference
ChEBI 90943
ChEMBL CHEMBL3353410
DrugBank DB09330
DrugCentral 5062
FDA SRS 3C06JJ0Z2O
Guide to Pharmacology 7719
PDB YY3
PharmGKB PA166131626
PubChem 71496458
SureChEMBL SCHEMBL14660911
ZINC ZINC000098023177
CONTENTS