QUIZARTINIB DIHYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII WK7Q6ZIZ10
EPA CompTox DTXSID30150345
Parent Compound: QUIZARTINIB

Structure

InChI Key DHYPGRVMIOATAE-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl
InChI
InChI=1S/C29H32N6O4S.2ClH/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34;;/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34Cl2N6O4S
Molecular Weight 633.6
AlogP 5.86
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 106.16
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 69 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 430 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 69-430 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2105709
FDA SRS WK7Q6ZIZ10
PubChem 25184035
SureChEMBL SCHEMBL742377
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