SARACATINIB

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Synonyms
Status
Molecule Category Free-form
UNII 9KD24QGH76
EPA CompTox DTXSID90191355

Structure

InChI Key OUKYUETWWIPKQR-UHFFFAOYSA-N
Smiles CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChI
InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32ClN5O5
Molecular Weight 542.04
AlogP 3.94
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 90.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase ABL inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- 418 - 39.8 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 30-30 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- 840-840 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 66 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 200-200 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 0.7-76 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agrobacterium sp.
- 30 - - -
Homo sapiens
- 0.7-840 - 39.8 67-88

Target Conservation

Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Tyrosine-protein kinase SRC
Description: Proto-oncogene tyrosine-protein kinase Src
Organism : Homo sapiens
P12931 ENSG00000197122

Cross References

Resources Reference
ChEMBL CHEMBL217092
DrugBank DB11805
FDA SRS 9KD24QGH76
Guide to Pharmacology 7731
PDB H8H
PubChem 10302451
SureChEMBL SCHEMBL41547
ZINC ZINC000024811973
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