SITRAVATINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII CWG62Q1VTB

Structure

InChI Key WLAVZAAODLTUSW-UHFFFAOYSA-N
Smiles COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1
InChI
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H29F2N5O4S
Molecular Weight 629.69
AlogP 6.52
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 114.47
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 1.5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 20 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 6-8 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 5-9 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 5-5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-20 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3989926
DrugBank DB15036
FDA SRS CWG62Q1VTB
Guide to Pharmacology 9920
PubChem 25212148
SureChEMBL SCHEMBL172015
ZINC ZINC000164334830
CONTENTS