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MedKoo Cat#: 530985 | Name: DDD85646
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Description:

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

DDD85646 is a T. brucei N-myristoyltransferase (TbNMT) with an apparent Ki value of 1.44 nM. DDD85646 has potent activity against the enzyme (IC(50) = 2 nM) and T. brucei (EC(50) = 2 nM) in culture. DDD85646 has good oral pharmacokinetics and cures rodent models of peripheral HAT infection. DDD85646 provides an excellent tool for validation of T. brucei NMT as a drug target for HAT as well as a valuable lead for further optimization.

Chemical Structure

DDD85646
DDD85646
CAS#1215010-55-1

Theoretical Analysis

MedKoo Cat#: 530985

Name: DDD85646

CAS#: 1215010-55-1

Chemical Formula: C21H24Cl2N6O2S

Exact Mass: 494.1059

Molecular Weight: 495.42

Elemental Analysis: C, 50.91; H, 4.88; Cl, 14.31; N, 16.96; O, 6.46; S, 6.47

Price and Availability

Size Price Availability Quantity
50mg USD 950.00 2 Weeks
100mg USD 1,650.00 2 Weeks
200mg USD 2,950.00 2 Weeks
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Related CAS #
No Data
Synonym
DDD85646; DDD-85646; DDD 85646; IMP-366; IMP366; IMP 366;
IUPAC/Chemical Name
2,6-dichloro-4-[2-(1-piperazinyl)-4-pyridinyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
InChi Key
XMBSZPZJLPTFMV-UHFFFAOYSA-N
InChi Code
InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
SMILES Code
O=S(C1=C(Cl)C=C(C2=CC(N3CCNCC3)=NC=C2)C=C1Cl)(NC4=C(C)N(C)N=C4C)=O
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 495.42 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: Bayliss T, Robinson DA, Smith VC, Brand S, McElroy SP, Torrie LS, Mpamhanga C, Norval S, Stojanovski L, Brenk R, Frearson JA, Read KD, Gilbert IH, Wyatt PG. Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors. J Med Chem. 2017 Nov 10. doi: 10.1021/acs.jmedchem.7b01255. [Epub ahead of print] PubMed PMID: 29125744. 2: Roberts AJ, Fairlamb AH. The N-myristoylome of Trypanosoma cruzi. Sci Rep. 2016 Aug 5;6:31078. doi: 10.1038/srep31078. PubMed PMID: 27492267; PubMed Central PMCID: PMC4974623. 3: Robinson DA, Wyatt PG. Identification and structure solution of fragment hits against kinetoplastid N-myristoyltransferase. Acta Crystallogr F Struct Biol Commun. 2015 May;71(Pt 5):586-93. doi: 10.1107/S2053230X15003040. Epub 2015 Apr 21. PubMed PMID: 25945713; PubMed Central PMCID: PMC4427169. 4: Fang W, Robinson DA, Raimi OG, Blair DE, Harrison JR, Lockhart DE, Torrie LS, Ruda GF, Wyatt PG, Gilbert IH, van Aalten DM. N-myristoyltransferase is a cell wall target in Aspergillus fumigatus. ACS Chem Biol. 2015 Jun 19;10(6):1425-34. doi: 10.1021/cb5008647. Epub 2015 Feb 27. PubMed PMID: 25706802; PubMed Central PMCID: PMC4477619. 5: Paape D, Bell AS, Heal WP, Hutton JA, Leatherbarrow RJ, Tate EW, Smith DF. Using a non-image-based medium-throughput assay for screening compounds targeting N-myristoylation in intracellular Leishmania amastigotes. PLoS Negl Trop Dis. 2014 Dec 18;8(12):e3363. doi: 10.1371/journal.pntd.0003363. eCollection 2014 Dec. PubMed PMID: 25522361; PubMed Central PMCID: PMC4270692. 6: Brand S, Norcross NR, Thompson S, Harrison JR, Smith VC, Robinson DA, Torrie LS, McElroy SP, Hallyburton I, Norval S, Scullion P, Stojanovski L, Simeons FR, van Aalten D, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Wyatt PG, Gilbert IH, Read KD. Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis. J Med Chem. 2014 Dec 11;57(23):9855-69. doi: 10.1021/jm500809c. Epub 2014 Nov 20. PubMed PMID: 25412409; PubMed Central PMCID: PMC4269550. 7: Begolo D, Erben E, Clayton C. Drug target identification using a trypanosome overexpression library. Antimicrob Agents Chemother. 2014 Oct;58(10):6260-4. doi: 10.1128/AAC.03338-14. Epub 2014 Jul 21. PubMed PMID: 25049244; PubMed Central PMCID: PMC4187942. 8: Roberts AJ, Torrie LS, Wyllie S, Fairlamb AH. Biochemical and genetic characterization of Trypanosoma cruzi N-myristoyltransferase. Biochem J. 2014 Apr 15;459(2):323-32. doi: 10.1042/BJ20131033. PubMed PMID: 24444291; PubMed Central PMCID: PMC3969225. 9: Najumudeen AK, Köhnke M, Solman M, Alexandrov K, Abankwa D. Cellular FRET-Biosensors to Detect Membrane Targeting Inhibitors of N-Myristoylated Proteins. PLoS One. 2013 Jun 18;8(6):e66425. doi: 10.1371/journal.pone.0066425. Print 2013. PubMed PMID: 23824448; PubMed Central PMCID: PMC3688908. 10: Brand S, Cleghorn LA, McElroy SP, Robinson DA, Smith VC, Hallyburton I, Harrison JR, Norcross NR, Spinks D, Bayliss T, Norval S, Stojanovski L, Torrie LS, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Read KD, Wyatt PG, Gilbert IH. Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors. J Med Chem. 2012 Jan 12;55(1):140-52. doi: 10.1021/jm201091t. Epub 2011 Dec 7. PubMed PMID: 22148754; PubMed Central PMCID: PMC3256935. 11: Frearson JA, Brand S, McElroy SP, Cleghorn LA, Smid O, Stojanovski L, Price HP, Guther ML, Torrie LS, Robinson DA, Hallyburton I, Mpamhanga CP, Brannigan JA, Wilkinson AJ, Hodgkinson M, Hui R, Qiu W, Raimi OG, van Aalten DM, Brenk R, Gilbert IH, Read KD, Fairlamb AH, Ferguson MA, Smith DF, Wyatt PG. N-myristoyltransferase inhibitors as new leads to treat sleeping sickness. Nature. 2010 Apr 1;464(7289):728-32. doi: 10.1038/nature08893. PubMed PMID: 20360736; PubMed Central PMCID: PMC2917743. 12: Cross GA. Drug discovery: Fat-free proteins kill parasites. Nature. 2010 Apr 1;464(7289):689-90. doi: 10.1038/464689a. PubMed PMID: 20360728.