Details of the Drug

General Information of Drug (ID: DMIUZEX)

Drug Name

(R)-PFI-2

Synonyms

PFI-2; 1627676-59-8; (R)-PFI-2; CHEMBL3414622; PFI-2 HCl; 8-Fluoro-N-{(2r)-1-Oxo-1-(Pyrrolidin-1-Yl)-3-[3-(Trifluoromethyl)phenyl]propan-2-Yl}-1,2,3,4-Tetrahydroisoquinoline-6-Sulfonamide; 1L8; GTPL8235; C23H25F4N3O3S; MolPort-035-789-712; EX-A1603; s7294; ZINC95920703; BDBM50075073; 2648AH; AKOS030526617; CS-4177; NCGC00351479-01; HY-18627; BC600610; (R)-8-Fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Preclinical	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

499.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C23H25F4N3O3S
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
Canonical 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

Cross-matching ID

PubChem CID: 71300326
TTD ID: D0J6OV

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase SETD7 (SETD7)	TTJ0FSU	SETD7_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.
2	(R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells. Proc Natl Acad Sci U S A. 2014 Sep 2;111(35):12853-8.