OSIMERTINIB

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EB04
UNII: 3C06JJ0Z2O

Structure
InChI Key DUYJMQONPNNFPI-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 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
- - - - 2
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 5
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 CHK1 subfamily
- - - - 0
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- - - - 4
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - - 5
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 2
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 4
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 9
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
1748 177 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - - - 9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
2-7930 0-15000 - 2-14 16-100
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - - - 2
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - - - 2
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 912 - - 25
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - - 1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - - 1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - - 9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - - - 11
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 12
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - - - 4
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - - - 16
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 32900 - - -
Enzyme Transferase
- - - -
Enzyme
2-7930 0-15000 - 2-14 16-100
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 570-16200 - - -
Unclassified protein
1748 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 4 D002289 ClinicalTrials
Lung Neoplasms 3 D008175 ClinicalTrials
Lung Neoplasms 3 D008175 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Adenocarcinoma 2 D000230 ClinicalTrials

Related Entries

MCS

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 1421373-65-0
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
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