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XMU-MP-1

CAT: 0804-HY-100526-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100526-01Size:2 mg
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Description
XMU-MP-1 is a reversible and selective MST1/2 inhibitor with IC50s of 71.1 and 38.1 nM, respectively[1].
CAS Number
2061980-01-4
UNSPSC
12352005
Hazard Statement
H302
Target
Hippo (MST)
Type
Reference compound
Related Pathways
Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/XMU-MP-1.html
Purity
99.93
Solubility
DMSO : 8 mg/mL (ultrasonic)
Smiles
O=S(C1=CC=C(NC2=NC=C(C(N(C)C3=C4SC=C3)=N2)N(C)C4=O)C=C1)(N)=O
Molecular Formula
C17H16N6O3S2
Molecular Weight
416.48
Precautions
H302
References & Citations
[1]Fan F, et al. Pharmacological targeting of kinases MST1 and MST2 augments tissue repair and regeneration. Sci Transl Med. 2016 Aug 17;8 (352) :352ra108.
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-1

XMU-MP-1 is an organic heterotricyclic compound that is 5,10-dihydro-6H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-6-one substituted by (4-sulfamoylphenyl)amino, methyl and methyl groups at positions 2, 5 and 10, respectively. It is an inhibitor of the Hippo pathway kinases MST1 and MST2 (IC50 = 71.1 and 38.1 nM, respectively). It has a role as a bone density conservation agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a hepatoprotective agent and a cardioprotective agent. It is an organic heterotricyclic compound, a sulfonamide, a secondary amino compound and a tertiary amino compound.

CAS Number2061980-01-4
PubChem CID121499143
IUPAC Name4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide
Molecular FormulaC17H16N6O3S2
Molecular Weight416.5
XLogP1.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity693
SMILES
CN1C2=C(C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C)SC=C2
InChI
InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChIKey
YRDHKIFCGOZTGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xmu-MP-1
CAS: 2061980-01-4
CID: 121499143
Formula: C17H16N6O3S2
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass416.07253074
Monoisotopic Mass416.07253074
Topological Polar Surface Area158 Ų
Heavy Atom Count28
Formal Charge0
Complexity693
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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C13351-10mM/1mLXMU-MP-1
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468878-01XMU-​MP-​1

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