NDM-1 inhibitor-1
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    WARNING: This product is for research use only, not for human or veterinary use.

Hodoodo CAT#: H561825

CAS#: 80570-90-7

Description: NDM-1 inhibitor-1 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

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NDM-1 inhibitor-1
CAS# 80570-90-7

Theoretical Analysis

Hodoodo Cat#: H561825
Name: NDM-1 inhibitor-1
CAS#: 80570-90-7
Chemical Formula: C11H11N3OS
Exact Mass: 233.06
Molecular Weight: 233.289
Elemental Analysis: C, 56.63; H, 4.75; N, 18.01; O, 6.86; S, 13.74

Price and Availability

Size Price Availability Quantity
5mg USD 340 2 Weeks
10mg USD 560 2 Weeks
25mg USD 1015 2 Weeks
50mg USD 1750 2 Weeks
100mg USD 2750 2 Weeks
Bulk inquiry

Synonym: NDM-1 inhibitor-1; NDM 1 inhibitor 1; NDM1 inhibitor1;

IUPAC/Chemical Name: 2-(4-Allyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol

InChi Key: KZAQFAGWXZOUIA-UHFFFAOYSA-N

InChi Code: InChI=1S/C11H11N3OS/c1-2-7-14-10(12-13-11(14)16)8-5-3-4-6-9(8)15/h2-6,15H,1,7H2,(H,13,16)

SMILES Code: OC1=CC=CC=C1C2=NN=C(S)N2CC=C

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:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 233.29 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
Formulation protocol:
In vitro protocol:
In vivo protocol:

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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.