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FD 12-9

CAT: 0013-GTR19205889Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205889Size:25 mg
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Description
FD 12-9 is a flavonoid dimer compound demonstrating potent dual inhibition of the efflux transporters P-glycoprotein and BCRP, with EC50 values of 285 nM and 0.9 nM, respectively. Its ability to overcome multidrug resistance makes it a valuable research tool for investigating combination therapies in glioblastoma and other oncology models, both in vitro and in vivo.
CAS Number
1451741-22-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O=C (OC) C1=CC=CC (=C1) COC=2C (=O) C=3C=CC=CC3OC2C=4C=CC (OCCOCCOCCN5N=NC (=C5) CCCCOC6=CC=C7C (=O) C=C (OC7=C6) C=8C=CC=CC8) =CC4
Molecular Formula
C51H47N3O11
Molecular Weight
877.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 3-[[4-oxo-2-[4-[2-[2-[2-[4-[4-(4-oxo-2-phenylchromen-7-yl)oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-3-yl]oxymethyl]benzoate
CAS Number1451741-22-2
PubChem CID89795330
IUPAC Namemethyl 3-[[4-oxo-2-[4-[2-[2-[2-[4-[4-(4-oxo-2-phenylchromen-7-yl)oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-3-yl]oxymethyl]benzoate
Molecular FormulaC51H47N3O11
Molecular Weight877.9
XLogP7.7
Topological Polar Surface Area156
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Heavy Atom Count65
Formal Charge0
Complexity1590
SMILES
COC(=O)C1=CC=CC(=C1)COC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OCCOCCOCCN5C=C(N=N5)CCCCOC6=CC7=C(C=C6)C(=O)C=C(O7)C8=CC=CC=C8
InChI
InChI=1S/C51H47N3O11/c1-58-51(57)38-13-9-10-35(30-38)34-63-50-48(56)43-15-5-6-16-45(43)65-49(50)37-17-19-40(20-18-37)62-29-28-60-27-26-59-25-23-54-33-39(52-53-54)14-7-8-24-61-41-21-22-42-44(55)32-46(64-47(42)31-41)36-11-3-2-4-12-36/h2-6,9-13,15-22,30-33H,7-8,14,23-29,34H2,1H3
InChIKey
WDTNQVLDVIDALR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-[[4-oxo-2-[4-[2-[2-[2-[4-[4-(4-oxo-2-phenylchromen-7-yl)oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-3-yl]oxymethyl]benzoate
CAS: 1451741-22-2
CID: 89795330
Formula: C51H47N3O11
MW: 877.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight877.9
XLogP37.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Exact Mass877.32105932
Monoisotopic Mass877.32105932
Topological Polar Surface Area156 Ų
Heavy Atom Count65
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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