PELITINIB

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Synonyms
Status
Molecule Category Free-form
UNII X5DWL380Z6

Structure

InChI Key WVUNYSQLFKLYNI-AATRIKPKSA-N
Smiles CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClFN5O2
Molecular Weight 467.93
AlogP 5.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 90.28
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- - 310 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 59 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 57-200 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 97-100 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 700 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 1.5-540 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- 661 140-680 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase GCN2 subfamily
- - 290 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 498 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 172-930 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 130-280 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 3.7-270 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - 45-330 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 110-360 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 360-810 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 110-860 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 890 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 920 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.24-97.6 0.23-500 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 400-710 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 250 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 25 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 25 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 44-960 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - - - 0
Structural protein
- - 21 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-680 0.23-960 - 0
Schistosoma mansoni
- 500 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 38927
ChEMBL CHEMBL607707
DrugBank DB05524
FDA SRS X5DWL380Z6
Guide to Pharmacology 7644
PDB 93J
SureChEMBL SCHEMBL93756
ZINC ZINC000000602803
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