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MRP1-IN-1

CAT: 0804-HY-164683-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-164683-01Size:1 mg
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Description
MRP1-IN-1 (Compound 9h) is a MRP1 inhibitor with an EC50 of 0.90 μM in HeLa-T5 cells[1].
CAS Number
246238-55-1
UNSPSC
12352005
Target
P-glycoprotein
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mrp1-in-1.html
Smiles
O=C1C2=C(C)ON=C2C3=C(N1C4=CC=CC(CC(NC5=CC(OC)=C(C(OC)=C5)OC)=O)=C4)C=CC=C3Cl
Molecular Formula
C28H24ClN3O6
Molecular Weight
533.96
References & Citations
[1]Norman BH, et, al. Tricyclic isoxazoles are novel inhibitors of the multidrug resistance protein (MRP1) . Bioorg Med Chem Lett. 2002 Mar 25;12 (6) :883-6.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-(9-Chloro-3-methyl-4-oxoisoxazolo[4,3-c]quinolin-5(4H)-yl)-N-(3,4,5-trimethoxyphenyl)benzeneacetamide
CAS Number246238-55-1
PubChem CID9828532
IUPAC Name2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)acetamide
Molecular FormulaC28H24ClN3O6
Molecular Weight534.0
XLogP4.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity835
SMILES
CC1=C2C(=NO1)C3=C(C=CC=C3Cl)N(C2=O)C4=CC=CC(=C4)CC(=O)NC5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C28H24ClN3O6/c1-15-24-26(31-38-15)25-19(29)9-6-10-20(25)32(28(24)34)18-8-5-7-16(11-18)12-23(33)30-17-13-21(35-2)27(37-4)22(14-17)36-3/h5-11,13-14H,12H2,1-4H3,(H,30,33)
InChIKey
PBHNQPNTZGNYBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(9-Chloro-3-methyl-4-oxoisoxazolo[4,3-c]quinolin-5(4H)-yl)-N-(3,4,5-trimethoxyphenyl)benzeneacetamide
CAS: 246238-55-1
CID: 9828532
Formula: C28H24ClN3O6
MW: 534.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.0
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass533.1353632
Monoisotopic Mass533.1353632
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity835
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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