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MedKoo Cat#: 525967 | Name: PF-4455242 HCl

Description:

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

PF-4455242 is a selective, short-acting antagonist of the κ-opioid receptor. It was pursued in a phase I clinical trial for the treatment of bipolar disorder, and was also investigated as a treatment for depression and substance abuse.

Chemical Structure

PF-4455242 HCl
PF-4455242 HCl
CAS#1322001-35-3 (HCl)

Theoretical Analysis

MedKoo Cat#: 525967

Name: PF-4455242 HCl

CAS#: 1322001-35-3 (HCl)

Chemical Formula: C21H29ClN2O2S

Exact Mass: 408.1638

Molecular Weight: 408.99

Elemental Analysis: C, 61.67; H, 7.15; Cl, 8.67; N, 6.85; O, 7.82; S, 7.84

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Related CAS #
1322001-35-3 (HCl) 1202647-54-8 (free base)
Synonym
PF-4455242; PF 4455242; PF4455242; PF-04455242; PF 04455242; PF04455242;
IUPAC/Chemical Name
(1,1'-Biphenyl)-4-methanamine, N-(2-methylpropyl)-2'-(1-pyrrolidinylsulfonyl)-, hydrochloride (1:1)
InChi Key
WRNZYMZEVIVCFL-UHFFFAOYSA-N
InChi Code
InChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H
SMILES Code
O=S(C1=CC=CC=C1C2=CC=C(CNCC(C)C)C=C2)(N3CCCC3)=O.[H]Cl
Appearance
Solid powder
Purity
>98% (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

Preparing Stock Solutions

The following data is based on the product molecular weight 408.99 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.

Recalculate based on batch purity %
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
1: Naganawa M, Jacobsen LK, Zheng MQ, Lin SF, Banerjee A, Byon W, Weinzimmer D, Tomasi G, Nabulsi N, Grimwood S, Badura LL, Carson RE, McCarthy TJ, Huang Y. Evaluation of the agonist PET radioligand [¹¹C]GR103545 to image kappa opioid receptor in humans: kinetic model selection, test-retest reproducibility and receptor occupancy by the antagonist PF-04455242. Neuroimage. 2014 Oct 1;99:69-79. doi: 10.1016/j.neuroimage.2014.05.033. Epub 2014 May 17. PubMed PMID: 24844744; PubMed Central PMCID: PMC4140089. 2: Sawant Basak A, Byon W, Tseng-Lovering E, Funk C, Wood L, Lin C, Delnomdedieu M, Verhoest P, Parikh V, Cox LM, Miller E, Gao H, Obach RS. Metabolism and clinical pharmacokinetics of 2-methyl-n-(2'-(pyrrolidinyl-1-ylsulfonyl)-n-[1,1'-biphenyl]-4-yl)propran-1-amine : insights into monoamine oxidase- and CYP-mediated disposition by integration of in vitro ADME tools. Xenobiotica. 2014 May;44(5):438-54. doi: 10.3109/00498254.2013.850552. Epub 2013 Dec 4. PubMed PMID: 24304147. 3: Hu S, Yu H, Liu Y, Xue T, Zhang H. Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation. J Mol Model. 2013 Aug;19(8):3087-94. doi: 10.1007/s00894-013-1839-3. Epub 2013 Apr 20. PubMed PMID: 23605139. 4: Chang C, Byon W, Lu Y, Jacobsen LK, Badura LL, Sawant-Basak A, Miller E, Liu J, Grimwood S, Wang EQ, Maurer TS. Quantitative PK-PD model-based translational pharmacology of a novel kappa opioid receptor antagonist between rats and humans. AAPS J. 2011 Dec;13(4):565-75. doi: 10.1208/s12248-011-9296-3. Epub 2011 Aug 17. PubMed PMID: 21847689; PubMed Central PMCID: PMC3231851. 5: Melief EJ, Miyatake M, Carroll FI, Béguin C, Carlezon WA Jr, Cohen BM, Grimwood S, Mitch CH, Rorick-Kehn L, Chavkin C. Duration of action of a broad range of selective κ-opioid receptor antagonists is positively correlated with c-Jun N-terminal kinase-1 activation. Mol Pharmacol. 2011 Nov;80(5):920-9. doi: 10.1124/mol.111.074195. Epub 2011 Aug 10. PubMed PMID: 21832171; PubMed Central PMCID: PMC3198912. 6: Grimwood S, Lu Y, Schmidt AW, Vanase-Frawley MA, Sawant-Basak A, Miller E, McLean S, Freeman J, Wong S, McLaughlin JP, Verhoest PR. Pharmacological characterization of 2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine (PF-04455242), a high-affinity antagonist selective for κ-opioid receptors. J Pharmacol Exp Ther. 2011 Nov;339(2):555-66. doi: 10.1124/jpet.111.185108. Epub 2011 Aug 5. PubMed PMID: 21821697. 7: Verhoest PR, Basak AS, Parikh V, Hayward M, Kauffman GW, Paradis V, McHardy SF, McLean S, Grimwood S, Schmidt AW, Vanase-Frawley M, Freeman J, Van Deusen J, Cox L, Wong D, Liras S. Design and discovery of a selective small molecule κ opioid antagonist (2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine, PF-4455242). J Med Chem. 2011 Aug 25;54(16):5868-77. doi: 10.1021/jm2006035. Epub 2011 Jul 22. PubMed PMID: 21744827.

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