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Dofequidar (fumarate) (Standard)

CAT: 0804-HY-17013AR-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17013AR-01Size:1 mg
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Description
Dofequidar (fumarate) (Standard) is the analytical standard of Dofequidar (fumarate) . This product is intended for research and analytical applications. Dofequidar fumarate (MS-209) is an orally active quinoline compoundthat blocks P-glycoprotein (P-gp) and multidrug resistance-associated protein-1 (MDR-1) . Dofequidar fumarate has highly potent reversing effect on multidrug-resistant tumor cells. Dofequidar fumarate competitively inhibits ABCB1/P-gp, ABCC1/MRP-1, blocks the efflux of chemotherapeutic agents, increases the drug concentration in cancer cells, and enhances the chemotherapeutic effect[1][2].
CAS Number
153653-30-6
UNSPSC
12352100
Target
P-glycoprotein; Reference Standards
Related Pathways
Membrane Transporter/Ion Channel; Others
Field of Research
Cancer
Smiles
OC(COC1=C2C=CC=NC2=CC=C1)CN3CCN(C(C(C4=CC=CC=C4)C5=CC=CC=C5)=O)CC3.O=C(O)/C=C/C(O)=O
Molecular Formula
C34H35N3O7
Molecular Weight
597.66
References & Citations
[1]Nokihara H, et al. A new quinoline derivative MS-209 reverses multidrug resistance and inhibits multiorgan metastases by P-glycoprotein-expressing human small cell lung cancer cells. Jpn J Cancer Res. 2001 Jul;92 (7) :785-92.|[2]Katayama R, et al. Dofequidar fumarate sensitizes cancer stem-like side population cells to chemotherapeutic drugs by inhibiting ABCG2/BCRP-mediated drug export. Cancer Sci. 2009 Nov;100 (11) :2060-8.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Dofequidar (fumarate)
CAS Number153653-30-6
PubChem CID9960287
IUPAC Name(E)-but-2-enedioic acid;1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone
Molecular FormulaC34H35N3O7
Molecular Weight597.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity771
SMILES
C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C30H31N3O3.C4H4O4/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;5-3(6)1-2-4(7)8/h1-16,25,29,34H,17-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
QIAVTDQTRFYXSD-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Dofequidar (fumarate)
CAS: 153653-30-6
CID: 9960287
Formula: C34H35N3O7
MW: 597.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass597.24750046
Monoisotopic Mass597.24750046
Topological Polar Surface Area141 Ų
Heavy Atom Count44
Formal Charge0
Complexity771
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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