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PFI-2

CAT: 0931-T1987-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T1987-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1627676-59-8
Target
Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic
Purity
0.9938
Bioactivity
PFI-2 is an effective, specific and cell-active lysine methyltransferase SETD7 inhibitor (Ki/IC50: 0.33/2 nM), 1000-fold selectivity over other methyltransferases and other non-epigenetic targets.
Smiles
FC1=C2C(=CC(S(N[C@H](CC3=CC(C(F)(F)F)=CC=C3)C(=O)N4CCCC4)(=O)=O)=C1)CCNC2
Molecular Formula
C23H25F4N3O3S
Molecular Weight
499.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-Pfi-2

a potent and selective inhibitor of SETD7 methyltransferase; structure in first source

CAS Number1627676-59-8
PubChem CID71300326
IUPAC Name8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Molecular FormulaC23H25F4N3O3S
Molecular Weight499.5
XLogP3.3
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity813
SMILES
C1CCN(C1)C(=O)[C@@H](CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F
InChI
InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
InChIKey
JCKGSPAAPQRPBW-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of (R)-Pfi-2
CAS: 1627676-59-8
CID: 71300326
Formula: C23H25F4N3O3S
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass499.15527549
Monoisotopic Mass499.15527549
Topological Polar Surface Area86.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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