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MS117

CAT: 0804-HY-133740-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133740-04Size:25 mg
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Description
MS117 is a first-in-class and cell-active irreversible protein arginine methyltransferase 6 (PRMT6) covalent inhibitor, with an IC50 of 18 nM[1].
CAS Number
2702280-86-0
UNSPSC
12352005
Target
Histone Methyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ms117.html
Concentration
10mM
Purity
98.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
NCCN(C)CC1=CNC=C1C2=CC=CC(NC(C=C)=O)=C2
Molecular Formula
C17H22N4O
Molecular Weight
298.38
References & Citations
[1]Yudao Shen, et al. Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor. J Med Chem. 2020 May 28;63 (10) :5477-5487.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PRMT6

Chemical Information

CID 138753329
CAS Number2702280-86-0
PubChem CID138753329
IUPAC NameN-[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
Molecular FormulaC17H22N4O
Molecular Weight298.4
XLogP1
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity374
SMILES
CN(CCN)CC1=CNC=C1C2=CC(=CC=C2)NC(=O)C=C
InChI
InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
InChIKey
HVDMIAFOVVMNJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 138753329
CAS: 2702280-86-0
CID: 138753329
Formula: C17H22N4O
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass298.17936134
Monoisotopic Mass298.17936134
Topological Polar Surface Area74.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity374
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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