S-PFI-2 HCl | CAS#1627607-88-8 | PFI-2 enantiomer

MedKoo Cat#: 527817 | Name: S-PFI-2 HCl

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Description:

WARNING: This product is for research use only, not for human or veterinary use.

S-PFI-2 is an inactive enantiomer of PFI-2 (GLXC-10077), used as a negative control.

Chemical Structure

S-PFI-2 HCl

CAS#1627607-88-8 (HCl)

Theoretical Analysis

MedKoo Cat#: 527817

Name: S-PFI-2 HCl

CAS#: 1627607-88-8 (HCl)

Chemical Formula: C23H26ClF4N3O3S

Exact Mass: 0.0000

Molecular Weight: 535.98

Elemental Analysis: C, 51.54; H, 4.89; Cl, 6.61; F, 14.18; N, 7.84; O, 8.95; S, 5.98

Price and Availability

Size	Price	Availability	Quantity
5mg	USD 450.00	2 Weeks
10mg	USD 750.00	2 Weeks

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Related CAS #

1627607-87-7 (HCl) 1627676-59-8 (free base) 1627676-60-1 (S-isomer free base) 1627607-88-8 (S-isomer HCl)

Synonym

S-PFI-2

IUPAC/Chemical Name

8-Fluoro-1,2,3,4-tetrahydro-isoquinoline-6-sulfonic acid [2-oxo-2-pyrrolidin-1-yl-1(S)-(3-trifluoromethyl-benzyl)-ethyl]-amide Hydrochloride

InChi Key

ZADKZNVAJGEFLC-BOXHHOBZSA-N

InChi Code

InChI=1S/C23H25F4N3O3S.ClH/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;1H/t21-;/m0./s1

SMILES Code

O=S(C1=CC2=C(CNCC2)C(F)=C1)(N[C@@H](CC3=CC=CC(C(F)(F)F)=C3)C(N4CCCC4)=O)=O.[H]Cl

Appearance

Solid powder

Purity

>95% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO, DMF, and ethanol

Shelf Life

>2 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Product Data

Product Data

Certificate of Analysis

View CoA: current batch, Lot#C9M11C11

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

Biological target:

S-PFI-2 HCl exhibits 500-fold lower activity in a SETD7 enzymatic assay (IC50 = 1 μM) compared to the active enantiomer.

In vitro activity:

S-PFI-2 HCl exhibits 500-fold lower activity in a SETD7 enzymatic assay (IC50 = 1 μM) compared to R-PFI-2. Reference: Proc Natl Acad Sci U S A. 2014 Sep 2;111(35):12853-8. https://pubmed.ncbi.nlm.nih.gov/25136132/

In vivo activity:

To be determined

	Solvent	mg/mL	mM
Solubility
	DMF	5.0	9.33
	DMSO	2.0	3.73
	Ethanol	0.5	0.93

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 535.98 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:

1. Niu Y, Shi D, Li L, Guo J, Liu H, Yao X. Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis. Sci Rep. 2017 Apr 18;7:46547. doi: 10.1038/srep46547. PMID: 28417976; PMCID: PMC5394549. 2. Barsyte-Lovejoy D, Li F, Oudhoff MJ, Tatlock JH, Dong A, Zeng H, Wu H, Freeman SA, Schapira M, Senisterra GA, Kuznetsova E, Marcellus R, Allali-Hassani A, Kennedy S, Lambert JP, Couzens AL, Aman A, Gingras AC, Al-Awar R, Fish PV, Gerstenberger BS, Roberts L, Benn CL, Grimley RL, Braam MJ, Rossi FM, Sudol M, Brown PJ, Bunnage ME, Owen DR, Zaph C, Vedadi M, Arrowsmith CH. (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. doi: 10.1073/pnas.1407358111. Epub 2014 Aug 18. PMID: 25136132; PMCID: PMC4156762.

In vitro protocol:

In vivo protocol:

To be determined

1: Tang B, Li B, Li B, Qin J, Zhao J, Xu J, Qiu Y, Wu Z, Fang M. Insights into the stereoselectivity of human SETD7 methyltransferase. RSC Adv. 2019 Mar 21;9(16):9218-9227. doi: 10.1039/c9ra00190e. PMID: 35517649; PMCID: PMC9062083. 2: Niu Y, Shi D, Li L, Guo J, Liu H, Yao X. Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis. Sci Rep. 2017 Apr 18;7:46547. doi: 10.1038/srep46547. PMID: 28417976; PMCID: PMC5394549. 3: Barsyte-Lovejoy D, Li F, Oudhoff MJ, Tatlock JH, Dong A, Zeng H, Wu H, Freeman SA, Schapira M, Senisterra GA, Kuznetsova E, Marcellus R, Allali-Hassani A, Kennedy S, Lambert JP, Couzens AL, Aman A, Gingras AC, Al-Awar R, Fish PV, Gerstenberger BS, Roberts L, Benn CL, Grimley RL, Braam MJ, Rossi FM, Sudol M, Brown PJ, Bunnage ME, Owen DR, Zaph C, Vedadi M, Arrowsmith CH. (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. doi: 10.1073/pnas.1407358111. Epub 2014 Aug 18. PMID: 25136132; PMCID: PMC4156762.