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Ningetinib tosylate

CAT: 0926-BN168496Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-BN168496Size:25 mg
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CAS Number
1394820-77-9
Smiles
CC1=CC=C (C=C1) S (=O) (=O) O.CC1=C (C (=O) N (N1C) C2=CC=CC=C2) C (=O) NC3=CC (=C (C=C3) OC4=C5C=CC (=CC5=NC=C4) OCC (C) (C) O) F
Molecular Formula
C38H37FN4O8S
Molecular Weight
728.79 g/mol
Controlled
No

Chemical Information

Ningetinib Tosylate

Ningetinib Tosylate is the tosylate salt form of ningetinib, an orally available inhibitor of the receptor tyrosine kinases c-MET/hepatocyte growth factor receptor (HGFR), vascular endothelial growth factor receptor 2 (VEGFR2 KDR), Axl (UFO), Mer, and Fms-like tyrosine kinase 3 (Flt3; CD135; STK1; FLK2), with antineoplastic activity. Upon administration, ningetinib binds to a variety of kinases, including c-Met, VEGFR2, Axl, Mer and Flt3, thereby inhibiting their signaling pathways. This inhibits growth, angiogenesis and metastasis of tumor cells that overexpress these kinases. c-Met, VEGFR2, Axl, Mer and Flt3 are overexpressed by many tumor cell types and play key roles in tumor cell proliferation, survival, invasion and metastasis.

CAS Number1394820-77-9
PubChem CID73442844
IUPAC NameN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;4-methylbenzenesulfonic acid
Molecular FormulaC38H37FN4O8S
Molecular Weight728.8
Topological Polar Surface Area167
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count52
Formal Charge0
Complexity1190
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)F
InChI
InChI=1S/C31H29FN4O5.C7H8O3S/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39;1-6-2-4-7(5-3-6)11(8,9)10/h5-17,39H,18H2,1-4H3,(H,34,37);2-5H,1H3,(H,8,9,10)
InChIKey
NAUYISNCVNUUDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ningetinib Tosylate
CAS: 1394820-77-9
CID: 73442844
Formula: C38H37FN4O8S
MW: 728.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass728.23161349
Monoisotopic Mass728.23161349
Topological Polar Surface Area167 Ų
Heavy Atom Count52
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BUP10944-01Ningetinib Tosylate
A17039-5Ningetinib Tosylate 5mg
A17039-25Ningetinib Tosylate 25mg
A17039-10Ningetinib Tosylate 10mg
A17039-100Ningetinib Tosylate 100mg
A17039-50Ningetinib Tosylate 50mg
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