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XMU-MP-2

CAT: 0804-HY-122664-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-122664-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XMU-MP-2 is a BRK inhibitor with significant inhibitory activity on BRK-positive cells. XMU-MP-2 inhibits oncogenic BRK-driven tumor growth in a mouse xenograft model. XMU-MP-2 also synergizes with HER2 inhibitors or endoplasmic reticulum (ER) blockade to exert antiproliferative activity[1].
CAS Number
2031152-10-8
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
BRK
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/xmu-mp-2.html
Purity
99.29
Solubility
DMSO : 50 mg/mL (ultrasonic; warming)
Smiles
O=C(NC1=CC=C(C)C(N2CC3=CN=C(NC4=CC=C(N5CCC(O)CC5)N=C4)N=C3N(C)C2)=C1)C6=CC=CC(C(F)(F)F)=C6
Molecular Formula
C32H33F3N8O2
Molecular Weight
618.65
Precautions
H315, H319, H335
References & Citations
[1]Jiang J, et al. Targeting BRK-Positive Breast Cancers with Small-Molecule Kinase Inhibitors. Cancer Res. 2017 Jan 1;77 (1) :175-186.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Xmu-MP-2
CAS Number2031152-10-8
PubChem CID122648785
IUPAC NameN-[3-[2-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC32H33F3N8O2
Molecular Weight618.7
XLogP5.4
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity985
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3)C)NC5=CN=C(C=C5)N6CCC(CC6)O
InChI
InChI=1S/C32H33F3N8O2/c1-20-6-7-24(38-30(45)21-4-3-5-23(14-21)32(33,34)35)15-27(20)43-18-22-16-37-31(40-29(22)41(2)19-43)39-25-8-9-28(36-17-25)42-12-10-26(44)11-13-42/h3-9,14-17,26,44H,10-13,18-19H2,1-2H3,(H,38,45)(H,37,39,40)
InChIKey
ZGTWRRCZLAOQMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmu-MP-2
CAS: 2031152-10-8
CID: 122648785
Formula: C32H33F3N8O2
MW: 618.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.7
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass618.26785681
Monoisotopic Mass618.26785681
Topological Polar Surface Area110 Ų
Heavy Atom Count45
Formal Charge0
Complexity985
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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