WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H527817
CAS#: 1627607-88-8 (HCl)
Description: S-PFI-2 is an inactive enantiomer of PFI-2 (GLXC-10077), used as a negative control.
Hodoodo Cat#: H527817
Name: S-PFI-2 HCl
CAS#: 1627607-88-8 (HCl)
Chemical Formula: C23H26ClF4N3O3S
Exact Mass: 0.00
Molecular Weight: 535.980
Elemental Analysis: C, 51.54; H, 4.89; Cl, 6.61; F, 14.18; N, 7.84; O, 8.95; S, 5.98
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
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:
| 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 |
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: | 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 vivo protocol: | To be determined |
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. PubMed PMID: 28417976; PubMed Central 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. PubMed PMID: 25136132; PubMed Central PMCID: PMC4156762.
