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P-gp inhibitor 2

CAT: 0804-HY-N144114Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N144114Size:1 Each
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Description
P-gp inhibitor 2 is a potent P-gp inhibitor. P-gp inhibitor 2 shows reverse Doxorubicin resistance (IC50=0.22 μM) in P-gp overexpressing human colorectal carcinoma cells (SW600 Ad300) [1].
CAS Number
2408406-89-1
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/p-gp-inhibitor-2.html
Solubility
10 mM in DMSO
Smiles
O=C1N2[C@@](CN([C@H](C2)C(C3=CC=CC=C3)=O)C(C)=O)([H])[C@](C4=CC(OC)=C(OCO5)C5=C4)([H])C6=CC=CC=C61
Molecular Formula
C29H26N2O6
Molecular Weight
498.53
References & Citations
[1]Dewa AA, et al. Neochrysosporazines: Precursor-Directed Biosynthesis Defines a Marine-Derived Fungal Natural Product P-Glycoprotein Inhibitory Pharmacophore. J Med Chem. 2022, 65 (3) :2610-2622.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Chrysosporazine B

Chrysosporazine B is an aromatic ketone.

CAS Number2408406-89-1
PubChem CID146683259
IUPAC Name(3R,11S,11aS)-2-acetyl-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
Molecular FormulaC29H26N2O6
Molecular Weight498.5
XLogP3.4
Topological Polar Surface Area85.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity890
SMILES
CC(=O)N1C[C@@H]2[C@H](C3=CC=CC=C3C(=O)N2C[C@@H]1C(=O)C4=CC=CC=C4)C5=CC6=C(C(=C5)OC)OCO6
InChI
InChI=1S/C29H26N2O6/c1-17(32)30-14-22-26(19-12-24(35-2)28-25(13-19)36-16-37-28)20-10-6-7-11-21(20)29(34)31(22)15-23(30)27(33)18-8-4-3-5-9-18/h3-13,22-23,26H,14-16H2,1-2H3/t22-,23-,26+/m1/s1
InChIKey
IDANOMWCBLGPHR-PLXFJCCSSA-N
Chemical Structure
2D Structure
2D structure of Chrysosporazine B
CAS: 2408406-89-1
CID: 146683259
Formula: C29H26N2O6
MW: 498.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.5
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass498.17908655
Monoisotopic Mass498.17908655
Topological Polar Surface Area85.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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