MedKoo Cat#: 555307 | Name: 4-Me-PDTic HCl

Description:

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

4-Me-PDTic is a potent and selective Kappa Opioid Receptor Antagonist. 4-Me-PDTic had a Ke = 0.37 nM in a [35S]GTPγS binding assay and was 645- and >8100-fold selective for the κ relative to the μ and δ opioid receptors, respectively. Calculated logBB and CNS (central nervous system) multiparameter optimization (MPO) and low molecular weight values all predict that 4-Me-PDTic will penetrate the brain and pharmacokinetic studies in rats shows that 4-Me-PDTic does indeed penetrate the brain.

Chemical Structure

4-Me-PDTic HCl
4-Me-PDTic HCl
CAS#2209073-52-7 (HCl)

Theoretical Analysis

MedKoo Cat#: 555307

Name: 4-Me-PDTic HCl

CAS#: 2209073-52-7 (HCl)

Chemical Formula: C21H35Cl2N3O2

Exact Mass:

Molecular Weight: 432.43

Elemental Analysis: C, 58.33; H, 8.16; Cl, 16.40; N, 9.72; O, 7.40

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
2209073-31-2 (free base) 2209073-52-7 (HCl)
Synonym
4-Me-PDTic HCl; 4-Me-PDTic hydrochloride
IUPAC/Chemical Name
(3R)-7-Hydroxy-N-{(1S)-2-methyl-1-[(4-methylpiperidin-1-yl)-methyl]propyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide Dihydrochloride
InChi Key
UDTZTCZUETYIOL-WUMQWIPTSA-N
InChi Code
InChI=1S/C21H33N3O2.2ClH/c1-14(2)20(13-24-8-6-15(3)7-9-24)23-21(26)19-11-16-4-5-18(25)10-17(16)12-22-19;;/h4-5,10,14-15,19-20,22,25H,6-9,11-13H2,1-3H3,(H,23,26);2*1H/t19-,20-;;/m1../s1
SMILES Code
O=C([C@@H]1NCC2=C(C=CC(O)=C2)C1)N[C@H](CN3CCC(C)CC3)C(C)C.[H]Cl.[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
>3 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
2934.99.03.00
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 432.43 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: Ondachi PW, Kormos CM, Runyon SP, Thomas JB, Mascarella SW, Decker AM, Navarro HA, Fennell TR, Snyder RW, Carroll FI. Potent and Selective Tetrahydroisoquinoline Kappa Opioid Receptor Antagonists of Lead Compound (3R)-7-Hydroxy-N-[(1S)-2-methyl-1-(piperidin-1-ylmethyl)propyl]-1,2,3,4-tetrahydr oisoquinoline-3-carboxamide (PDTic). J Med Chem. 2018 Aug 17. doi: 10.1021/acs.jmedchem.8b00673. [Epub ahead of print] PubMed PMID: 30117738.