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Vandetanib trifluoroacetate

CAT: 0013-GTR19184531-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184531-01Size:25 mg
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Description
Vandetanib trifluoroacetate is a potent, orally bioavailable inhibitor targeting VEGFR2/KDR (IC50=40 nM), with additional activity against VEGFR3/FLT4 and EGFR/HER1. It is widely used in preclinical research to investigate angiogenesis and tumor growth in both cellular assays and animal models of cancer.
CAS Number
338992-53-3
Field of Research
Cardiovascular Research, Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
OC (=O) C (F) (F) F.COc1cc2c (Nc3ccc (Br) cc3F) ncnc2cc1OCC1CCN (C) CC1
Molecular Formula
C24H25BrF4N4O4
Molecular Weight
589.386
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Vandetanib trifluoroacetate
CAS Number338992-53-3
PubChem CID17973223
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;2,2,2-trifluoroacetic acid
Molecular FormulaC24H25BrF4N4O4
Molecular Weight589.4
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity623
SMILES
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H24BrFN4O2.C2HF3O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24;3-2(4,5)1(6)7/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27);(H,6,7)
InChIKey
FZMIEQCEGTVFBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vandetanib trifluoroacetate
CAS: 338992-53-3
CID: 17973223
Formula: C24H25BrF4N4O4
MW: 589.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass588.09953
Monoisotopic Mass588.09953
Topological Polar Surface Area96.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity623
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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