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UNC0379 trifluoroacetate

CAT: 1410-M12380-01Size: 1 EachDry Ice: NoHazardous: No
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Description
UNC0379 is a selective, +N2106:AC2106substrate-competitive inhibitor of lysine methyltransferase SETD8 with IC50 of 7.3 uM.
CAS Number
1620401-83-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
527.5797
Molecular Formula
C25H36F3N5O4
Notes
Research use only, not for human use.
Receptor
HMTase

Chemical Information

UNC0379 trifluoroacetate
CAS Number1620401-83-3
PubChem CID92044361
IUPAC Name6,7-dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
Molecular FormulaC25H36F3N5O4
Molecular Weight527.6
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity581
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C23H35N5O2.C2HF3O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27;3-2(4,5)1(6)7/h16-17H,3-15H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKey
NRGGPYZTHNAVFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of UNC0379 trifluoroacetate
CAS: 1620401-83-3
CID: 92044361
Formula: C25H36F3N5O4
MW: 527.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass527.27193913
Monoisotopic Mass527.27193913
Topological Polar Surface Area100 Ų
Heavy Atom Count37
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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