SAPITINIB

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Synonyms
Status
Molecule Category Free-form
UNII 3499328002
EPA CompTox DTXSID50233942

Structure

InChI Key DFJSJLGUIXFDJP-UHFFFAOYSA-N
Smiles CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChI
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25ClFN5O3
Molecular Weight 473.94
AlogP 3.76
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.61
Molecular species NEUTRAL
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 TK protein kinase group Tyrosine protein kinase EGFR family
- 3-60 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-420 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Receptor protein-tyrosine kinase erbB-2
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736
Protein: Receptor tyrosine-protein kinase erbB-3
Description: Receptor tyrosine-protein kinase erbB-3
Organism : Homo sapiens
P21860 ENSG00000065361

Related Entries

Cross References

Resources Reference
ChEBI 132986
ChEMBL CHEMBL2408045
DrugBank DB12183
FDA SRS 3499328002
Guide to Pharmacology 7717
PubChem 11488320
SureChEMBL SCHEMBL202358
ZINC ZINC000034587071
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