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MS453

CAT: 0931-T28116-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T28116-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2059892-29-2
Target
Others, Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
MS453 is a potent and selective SETD8 inhibitor with an IC50 value of 804 nM.
Smiles
N(CCCNC(C=C)=O)C=1C2=C(N=C(N1)N3CCCC3)C=C(OC)C(OC)=C2
Molecular Formula
C20H27N5O3
Molecular Weight
385.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 129896910
CAS Number2059892-29-2
PubChem CID129896910
IUPAC NameN-[3-[(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)amino]propyl]prop-2-enamide
Molecular FormulaC20H27N5O3
Molecular Weight385.5
XLogP3.6
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity514
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCNC(=O)C=C)OC
InChI
InChI=1S/C20H27N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h4,12-13H,1,5-11H2,2-3H3,(H,21,26)(H,22,23,24)
InChIKey
QTHRXIUTSUVNPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 129896910
CAS: 2059892-29-2
CID: 129896910
Formula: C20H27N5O3
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass385.21138974
Monoisotopic Mass385.21138974
Topological Polar Surface Area88.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity514
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

Alternative Products

CatalogName
HY-116255MS453

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