GEFITINIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EB01
UNII S65743JHBS
EPA CompTox DTXSID8041034

Structure

InChI Key XGALLCVXEZPNRQ-UHFFFAOYSA-N
Smiles COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChI
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24ClFN4O3
Molecular Weight 446.91
AlogP 4.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 68.74
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - - - 46
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 290-360 - 46-98.8
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - 800 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 430-430 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- - 610 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 310 - 82.8
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- 420 7-13 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF1 family
- - 560 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 240 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 470-920 - 46-80.8
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 600 - 86.8
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 230-780 - 38.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - - - 98.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.1-941 0.52-790 0.4 0.94-105.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 590-590 - 46-84.9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - - 28.18
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - - - 54
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 110 630-990 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 48.5 - - 6-12
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 69-540 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 530-800 - 46
Structural protein
- - 410 - -
Transcription factor
- 55 - - -
Transporter Electrochemical transporter
- - - - 94.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hofmanni bacterium
- - 0.8 - -
Homo sapiens
10-300 0.1-990 0.52-990 - 0.94-105.7
Mus musculus
- 10.8-540 - - -
Staphylococcus aureus
- - - - 94.2

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 49668
ChEMBL CHEMBL939
DrugBank DB00317
DrugCentral 1282
FDA SRS S65743JHBS
Human Metabolome Database HMDB0014462
Guide to Pharmacology 4941
PDB IRE
PharmGKB PA131301952
PubChem 123631
SureChEMBL SCHEMBL7866
ZINC ZINC000019632614
CONTENTS