MedKoo Cat#: 561826 | Name: NDM-1 inhibitor-2

Description:

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

NDM-1 inhibitor-2 is an inhibitor of new delhi metallo-β-lactamase-1 (NDM-1). New Delhi Metallo-β-Lactamase-1 (NDM-1) has drawn great attention due to its diverse antibiotic resistant activity.

Chemical Structure

NDM-1 inhibitor-2
NDM-1 inhibitor-2
CAS#665013-76-3

Theoretical Analysis

MedKoo Cat#: 561826

Name: NDM-1 inhibitor-2

CAS#: 665013-76-3

Chemical Formula: C9H9BrN4S

Exact Mass: 283.9731

Molecular Weight: 285.16

Elemental Analysis: C, 37.91; H, 3.18; Br, 28.02; N, 19.65; S, 11.24

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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Synonym
NDM-1 inhibitor-2; NDM 1 inhibitor 2; NDM1 inhibitor2;
IUPAC/Chemical Name
4-[(3-Bromobenzyl)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione
InChi Key
GVJZBRUKGHLCJD-UHFFFAOYSA-N
InChi Code
InChI=1S/C9H9BrN4S/c10-8-3-1-2-7(4-8)5-12-14-6-11-13-9(14)15/h1-4,6,12H,5H2,(H,13,15)
SMILES Code
S=C1NN=CN1NCC2=CC=CC(Br)=C2
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 285.16 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: Chen AY, Thomas PW, Stewart AC, Bergstrom A, Cheng Z, Miller C, Bethel CR, Marshall SH, Credille CV, Riley CL, Page RC, Bonomo RA, Crowder MW, Tierney DL, Fast W, Cohen SM. Dipicolinic Acid Derivatives as Inhibitors of New Delhi Metallo-β-lactamase-1. J Med Chem. 2017 Sep 14;60(17):7267-7283. doi: 10.1021/acs.jmedchem.7b00407. Epub 2017 Aug 30. PubMed PMID: 28809565; PubMed Central PMCID: PMC5599375. 2: Shen B, Zhu C, Gao X, Liu G, Song J, Yu Y. Oligopeptides as full-length New Delhi metallo-β-lactamase-1 (NDM-1) inhibitors. PLoS One. 2017 May 23;12(5):e0177293. doi: 10.1371/journal.pone.0177293. eCollection 2017. PubMed PMID: 28542279; PubMed Central PMCID: PMC5441612. 3: Ul Haq F, Abro A, Raza S, Liedl KR, Azam SS. Molecular dynamics simulation studies of novel β-lactamase inhibitor. J Mol Graph Model. 2017 Jun;74:143-152. doi: 10.1016/j.jmgm.2017.03.002. Epub 2017 Apr 4. PubMed PMID: 28432959. 4: Groundwater PW, Xu S, Lai F, Váradi L, Tan J, Perry JD, Hibbs DE. New Delhi metallo-β-lactamase-1: structure, inhibitors and detection of producers. Future Med Chem. 2016 Jun;8(9):993-1012. doi: 10.4155/fmc-2016-0015. Epub 2016 Jun 2. Review. PubMed PMID: 27253479. 5: Christopeit T, Albert A, Leiros HS. Discovery of a novel covalent non-β-lactam inhibitor of the metallo-β-lactamase NDM-1. Bioorg Med Chem. 2016 Jul 1;24(13):2947-2953. doi: 10.1016/j.bmc.2016.04.064. Epub 2016 May 2. PubMed PMID: 27184103. 6: Christopeit T, Leiros HK. Fragment-based discovery of inhibitor scaffolds targeting the metallo-β-lactamases NDM-1 and VIM-2. Bioorg Med Chem Lett. 2016 Apr 15;26(8):1973-7. doi: 10.1016/j.bmcl.2016.03.004. Epub 2016 Mar 3. PubMed PMID: 26976213. 7: Wang YT, Lu CY, Hour TC, Cheng TL. Inhibitor and substrate binding by New Delhi metallo-beta-lactamase-1: a molecular dynamics studies. Curr Comput Aided Drug Des. 2014;10(3):197-204. PubMed PMID: 25479381. 8: von Nussbaum F, Schiffer G. Aspergillomarasmine A, an inhibitor of bacterial metallo-β-lactamases conferring blaNDM and blaVIM resistance. Angew Chem Int Ed Engl. 2014 Oct 27;53(44):11696-8. doi: 10.1002/anie.201407921. Epub 2014 Sep 24. PubMed PMID: 25256630. 9: Zhang YL, Yang KW, Zhou YJ, LaCuran AE, Oelschlaeger P, Crowder MW. Diaryl-substituted azolylthioacetamides: Inhibitor discovery of New Delhi metallo-β-lactamase-1 (NDM-1). ChemMedChem. 2014 Nov;9(11):2445-8. doi: 10.1002/cmdc.201402249. Epub 2014 Jul 22. PubMed PMID: 25048031. 10: Li N, Xu Y, Xia Q, Bai C, Wang T, Wang L, He D, Xie N, Li L, Wang J, Zhou HG, Xu F, Yang C, Zhang Q, Yin Z, Guo Y, Chen Y. Simplified captopril analogues as NDM-1 inhibitors. Bioorg Med Chem Lett. 2014 Jan 1;24(1):386-9. doi: 10.1016/j.bmcl.2013.10.068. Epub 2013 Nov 6. PubMed PMID: 24269122. 11: Hasan B, Perveen K, Olsen B, Zahra R. Emergence of carbapenem-resistant Acinetobacter baumannii in hospitals in Pakistan. J Med Microbiol. 2014 Jan;63(Pt 1):50-5. doi: 10.1099/jmm.0.063925-0. Epub 2013 Oct 1. PubMed PMID: 24085817. 12: Shen B, Yu Y, Chen H, Cao X, Lao X, Fang Y, Shi Y, Chen J, Zheng H. Inhibitor discovery of full-length New Delhi metallo-β-lactamase-1 (NDM-1). PLoS One. 2013 May 13;8(5):e62955. doi: 10.1371/journal.pone.0062955. Print 2013. PubMed PMID: 23675445; PubMed Central PMCID: PMC3652859. 13: Thakur PK, Kumar J, Ray D, Anjum F, Hassan MI. Search of potential inhibitor against New Delhi metallo-beta-lactamase 1 from a series of antibacterial natural compounds. J Nat Sci Biol Med. 2013 Jan;4(1):51-6. doi: 10.4103/0976-9668.107260. PubMed PMID: 23633835; PubMed Central PMCID: PMC3633303. 14: Thomas PW, Spicer T, Cammarata M, Brodbelt JS, Hodder P, Fast W. An altered zinc-binding site confers resistance to a covalent inactivator of New Delhi metallo-beta-lactamase-1 (NDM-1) discovered by high-throughput screening. Bioorg Med Chem. 2013 Jun 1;21(11):3138-46. doi: 10.1016/j.bmc.2013.03.031. Epub 2013 Mar 29. PubMed PMID: 23591260; PubMed Central PMCID: PMC3651783. 15: Yoshizumi A, Ishii Y, Livermore DM, Woodford N, Kimura S, Saga T, Harada S, Yamaguchi K, Tateda K. Efficacies of calcium-EDTA in combination with imipenem in a murine model of sepsis caused by Escherichia coli with NDM-1 β-lactamase. J Infect Chemother. 2013 Oct;19(5):992-5. doi: 10.1007/s10156-012-0528-y. Epub 2012 Dec 12. PubMed PMID: 23233082. 16: Yuan Q, He L, Ke H. A potential substrate binding conformation of β-lactams and insight into the broad spectrum of NDM-1 activity. Antimicrob Agents Chemother. 2012 Oct;56(10):5157-63. doi: 10.1128/AAC.05896-11. Epub 2012 Jul 23. PubMed PMID: 22825119; PubMed Central PMCID: PMC3457359. 17: King DT, Worrall LJ, Gruninger R, Strynadka NC. New Delhi metallo-β-lactamase: structural insights into β-lactam recognition and inhibition. J Am Chem Soc. 2012 Jul 18;134(28):11362-5. doi: 10.1021/ja303579d. Epub 2012 Jul 5. PubMed PMID: 22713171.