Encequidar mesylate

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

MedKoo CAT#: 401510

CAS#: 849675-87-2 (mesylate)

Description: Encequidar, also known as HM-30181, is an oral P-glycoprotein (P-gp) inhibitor developed to enhance the oral bioavailability of P-gp substrate drugs. Encequidar showed the highest potency (IC(50)=0.63nM) among several MDR1 inhibitors, including cycloporin A, XR9576, and GF120918, and effectively blocked transepithelial transport of paclitaxel in MDCK monolayers (IC(50)=35.4nM). Encequidar is currently under clinical trials.


Chemical Structure

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Encequidar mesylate
CAS# 849675-87-2 (mesylate)

Theoretical Analysis

MedKoo Cat#: 401510
Name: Encequidar mesylate
CAS#: 849675-87-2 (mesylate)
Chemical Formula: C39H40N6O10S
Exact Mass: 688.26455
Molecular Weight: 784.841
Elemental Analysis: C, 59.68; H, 5.14; N, 10.71; O, 20.39; S, 4.08

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Related CAS #: 849675-66-7 (free base)   849675-87-2 (mesylate)   849675-88-3 (HCl)    

Synonym: HM30181; HM-30181; HM 30181; HM-30181 mesylate; Encequidar mesylate

IUPAC/Chemical Name: N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide methanesulfonate

InChi Key: PEKXWELLWNPUOK-UHFFFAOYSA-N

InChi Code: InChI=1S/C38H36N6O7.CH4O3S/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36;1-5(2,3)4/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46);1H3,(H,2,3,4)

SMILES Code: O=C(NC1=CC(OC)=C(C=C1C2=NN(N=N2)C3=CC=C(C=C3)CCN4CC5=C(CC4)C=C(C(OC)=C5)OC)OC)C6=CC(C7=C(C=CC=C7)O6)=O.OS(=O)(C)=O

Appearance: white 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, not in water

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

Preparing Stock Solutions

The following data is based on the product molecular weight 784.841 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

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1: Cha YJ, Lee H, Gu N, Kim TE, Lim KS, Yoon SH, Chung JY, Jang IJ, Shin SG, Yu KS, Cho JY. Sustained Increase in the Oral Bioavailability of Loperamide after a Single Oral Dose of HM30181, a P-glycoprotein Inhibitor, in Healthy Male Participants. Basic Clin Pharmacol Toxicol. 2013 Jul 6. doi: 10.1111/bcpt.12108. [Epub ahead of print] PubMed PMID: 23829508.

2: Bauer F, Wanek T, Mairinger S, Stanek J, Sauberer M, Kuntner C, Parveen Z, Chiba P, Müller M, Langer O, Erker T. Interaction of HM30181 with P-glycoprotein at the murine blood-brain barrier assessed with positron emission tomography. Eur J Pharmacol. 2012 Dec 5;696(1-3):18-27. doi: 10.1016/j.ejphar.2012.09.013. Epub 2012 Sep 26. PubMed PMID: 23022332; PubMed Central PMCID: PMC3690544.

3: Kim TE, Gu N, Yoon SH, Cho JY, Park KM, Shin SG, Jang IJ, Yu KS. Tolerability and pharmacokinetics of a new P-glycoprotein inhibitor, HM30181, in healthy Korean male volunteers: single- and multiple-dose randomized, placebo-controlled studies. Clin Ther. 2012 Feb;34(2):482-94. doi: 10.1016/j.clinthera.2012.01.003. Epub 2012 Jan 28. PubMed PMID: 22284902.

4: Kwak JO, Lee SH, Lee GS, Kim MS, Ahn YG, Lee JH, Kim SW, Kim KH, Lee MG. Selective inhibition of MDR1 (ABCB1) by HM30181 increases oral bioavailability and therapeutic efficacy of paclitaxel. Eur J Pharmacol. 2010 Feb 10;627(1-3):92-8. doi: 10.1016/j.ejphar.2009.11.008. Epub 2009 Nov 10. PubMed PMID: 19903471.



Additional Information

Related CAS#
49675-66-7 (HM30181 Free base);
849675-87-2 (HM30181 mesylate salt);
849675-88-3 (HM30181 HCl salt)