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Mubritinib (TAK 165)

CAT: 0607-B1543-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B1543-10Size:10 mg
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Description
Potent inhibitor of HER2/ErbB2
CAS Number
366017-09-6
Product Name Alternative
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
Field of Research
Tyrosine Kinase HER2
Purity
0.998
Solubility
insoluble in H2O; ≥76.9 mg/mL in DMSO with gentle warming; ≥3.09 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
C1=CC(=CC=C1CCCCN2C=CN=N2)OCC3=COC(=N3)C=CC4=CC=C(C=C4)C(F)(F)F
Molecular Formula
C25H23F3N4O2
Molecular Weight
468.47
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Mubritinib

Mubritinib has been used in trials studying the treatment of Lung Neoplasm, Renal Neoplasm, Breast Neoplasm, Ovarian Neoplasm, and Pancreatic Neoplasm.

CAS Number366017-09-6
PubChem CID6444692
IUPAC Name4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
Molecular FormulaC25H23F3N4O2
Molecular Weight468.5
XLogP5.4
Topological Polar Surface Area66
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity620
SMILES
C1=CC(=CC=C1CCCCN2C=CN=N2)OCC3=COC(=N3)/C=C/C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChIKey
ZTFBIUXIQYRUNT-MDWZMJQESA-N
Chemical Structure
2D Structure
2D structure of Mubritinib
CAS: 366017-09-6
CID: 6444692
Formula: C25H23F3N4O2
MW: 468.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.5
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass468.17731048
Monoisotopic Mass468.17731048
Topological Polar Surface Area66 Ų
Heavy Atom Count34
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS8506551-01Mubritinib (TAK 165)
A10612-100Mubritinib (TAK 165) 100mg
A10612-5Mubritinib (TAK 165) 5mg
A10612-10mM-DMubritinib (TAK 165) 10mM * 1mL in DMSO
SM-101110-50Mubritinib (TAK-165), potent Inhibitor of Her2/Erbb2 (IC50=6 nm; mol wt 468; >98%)
M9202-50Mubritinib, Free Base (1-[4-[4-[[2-[ (1E) -2-[4- (Trifluoromethyl) phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-1H-1,2,3-triazole, TAK-165, D04025)
MBS655325-01Mubritinib, Free Base (1-[4-[4-[[2-[(1E)-2-[4-(Trifluoromethyl)phenyl]ethenyl]-4-oxazolyl]methoxy]phenyl]butyl]-1H-1,2,3-triazole, TAK-165, D04025)
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