NDM-1 inhibitor-2

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MedKoo CAT#: 561826

CAS#: 665013-76-3

Description: 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.


Price and Availability

Size Price Shipping out time Quantity
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Pricing updated 2020-09-28. Prices are subject to change without notice.

NDM-1 inhibitor-2 is not in stock, may be available through custom synthesis. For cost-effective reason, minimum 1 gram order is requested. The product will be characterized by NMR, HPLC and MS analysis. Purity (HPLC) is usually >98%. CoA, QC data, MSDS will be provided when product is successfully made. The estimated lead time is 2-3 months. Please send email to sales@medkoo.com to inquire quote.


Chemical Structure

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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


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


Technical Data

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


References

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.