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XMU-MP-3

CAT: 0804-HY-136531-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136531-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XMU-MP-3 is a potent non-covalent BTK inhibitor with IC50s of 10.7 nM and 17.0 nM for BTK WT and BTK C481S mutation in the presence of 10 μM ATP, respectively. XMU-MP-3 also induces apoptosis[1].
CAS Number
2031152-08-4
UNSPSC
12352005
Target
Apoptosis; Btk
Type
Reference compound
Related Pathways
Apoptosis; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/xmu-mp-3.html
Purity
95.69
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=C(C)C(N2CC3=CN=C(NC4=CC(C)=NN4C)N=C3N(C)C2)=C1)C5=CC=CC(C(F)(F)F)=C5
Molecular Formula
C27H27F3N8O
Molecular Weight
536.55
References & Citations
[1]Fu Gui, et al. A Non-Covalent Inhibitor XMU-MP-3 Overrides Ibrutinib-Resistant Btk C481S Mutation in B-cell Malignancies. Br J Pharmacol. 2019 Dec;176 (23) :4491-4509.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Xmu-MP-3
CAS Number2031152-08-4
PubChem CID122648639
IUPAC NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC27H27F3N8O
Molecular Weight536.6
XLogP5.2
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity848
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=CC(=NN5C)C
InChI
InChI=1S/C27H27F3N8O/c1-16-8-9-21(32-25(39)18-6-5-7-20(11-18)27(28,29)30)12-22(16)38-14-19-13-31-26(34-24(19)36(3)15-38)33-23-10-17(2)35-37(23)4/h5-13H,14-15H2,1-4H3,(H,32,39)(H,31,33,34)
InChIKey
MCEWMWAJAOMTBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmu-MP-3
CAS: 2031152-08-4
CID: 122648639
Formula: C27H27F3N8O
MW: 536.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass536.22599200
Monoisotopic Mass536.22599200
Topological Polar Surface Area91.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity848
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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