PFI-2, SETD7 histone lysine methyltransferase inhibitor

Key facts

CAS number

1627676-59-8

Purity

>98%

Form

Solid

form

Molecular weight

499.5 Da

Molecular formula

C₂₃H₂₅F₄N₃O₃S

PubChem

71300326

Nature

Synthetic

Biochemical name

8-Fluoro-N-{(2r)-1-Oxo-1-(Pyrrolidin-1-Yl)-3-[3-(Trifluoromethyl)phenyl]propan-2-Yl}-1,2,3,4-Tetrahydroisoquinoline-6-Sulfonamide

Biological description

A potent and selective SETD7 histone lysine methyltransferase inhibitor. K_i = 0.33 nM and IC₅₀ = 2 nM against SETD7. It displays > 1000-fold selectivity against DNMT1 and many other methyltransferases. No activity against 134 ion channel, GPCR, and enzyme targets (<35% inhibition at 10 μM). PFI-2 potently inhibits SETD7 in MCF7 cells.

Canonical smiles

C1CCN(C1)C(=O)C(CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F

Isomeric 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

IUPAC Name

8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide