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

MedKoo CAT#: 565307

CAS#: 2309756-20-3 (HCl)

Description: YW3-56 is a PAD2/PAD4 inhibitor which significantly diminishes PAD activation by blocking LPS-induced pulmonary vascular leakage, alleviating acute lung injury, and improving survival in a mouse model of lethal LPS-induced endotoxemia.

Chemical Structure

CAS# 2309756-20-3 (HCl)

Theoretical Analysis

MedKoo Cat#: 565307
Name: YW3-56
CAS#: 2309756-20-3 (HCl)
Chemical Formula: C27H33Cl2N5O2
Exact Mass: 529.2011
Molecular Weight: 530.49
Elemental Analysis: C, 61.13; H, 6.27; Cl, 13.36; N, 13.20; O, 6.03

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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Related CAS #: 2309756-20-3 (HCl)   1374311-17-7 (free base)    

Synonym: YW356; YW3 56; YW3-56

IUPAC/Chemical Name: N-[(2R)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide Hydrochloride


InChi Code: InChI=1S/C27H32ClN5O2.ClH/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19;/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34);1H/t24-;/m1./s1

SMILES Code: O=C(C1=CC=C2C=C(N(C)C)C=CC2=C1)N[C@H](CCC/N=C(N)/CCl)C(NCC3=CC=CC=C3)=O.[H]Cl

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: >3 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 530.49 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: Liang Y, Pan B, Alam HB, Deng Q, Wang Y, Chen E, Liu B, Tian Y, Williams AM, Duan X, Wang Y, Zhang J, Li Y. Inhibition of peptidylarginine deiminase alleviates LPS-induced pulmonary dysfunction and improves survival in a mouse model of lethal endotoxemia. Eur J Pharmacol. 2018 Aug 15;833:432-440. doi: 10.1016/j.ejphar.2018.07.005. Epub 2018 Jul 5. PubMed PMID: 29981294; PubMed Central PMCID: PMC6195118.

2: Raup-Konsavage WM, Wang Y, Wang WW, Feliers D, Ruan H, Reeves WB. Neutrophil peptidyl arginine deiminase-4 has a pivotal role in ischemia/reperfusion-induced acute kidney injury. Kidney Int. 2018 Feb;93(2):365-374. doi: 10.1016/j.kint.2017.08.014. Epub 2017 Oct 20. PubMed PMID: 29061334; PubMed Central PMCID: PMC5794573.

3: Pan B, Alam HB, Chong W, Mobley J, Liu B, Deng Q, Liang Y, Wang Y, Chen E, Wang T, Tewari M, Li Y. CitH3: a reliable blood biomarker for diagnosis and treatment of endotoxic shock. Sci Rep. 2017 Aug 21;7(1):8972. doi: 10.1038/s41598-017-09337-4. PubMed PMID: 28827548; PubMed Central PMCID: PMC5567134.

4: He W, Zhou P, Chang Z, Liu B, Liu X, Wang Y, Li Y, Alam HB. Inhibition of peptidylarginine deiminase attenuates inflammation and improves survival in a rat model of hemorrhagic shock. J Surg Res. 2016 Feb;200(2):610-8. doi: 10.1016/j.jss.2015.09.008. Epub 2015 Sep 9. PubMed PMID: 26434505; PubMed Central PMCID: PMC4691393.

5: Wang S, Chen XA, Hu J, Jiang JK, Li Y, Chan-Salis KY, Gu Y, Chen G, Thomas C, Pugh BF, Wang Y. ATF4 Gene Network Mediates Cellular Response to the Anticancer PAD Inhibitor YW3-56 in Triple-Negative Breast Cancer Cells. Mol Cancer Ther. 2015 Apr;14(4):877-88. doi: 10.1158/1535-7163.MCT-14-1093-T. Epub 2015 Jan 22. PubMed PMID: 25612620; PubMed Central PMCID: PMC4394025.

6: Zhu H, Wang Y, Wang Y, Zhao S, Zhao M, Gui L, Xu W, Chen XA, Wang Y, Peng S. Folded Conformation, Cyclic Pentamer, Nano-Structure and PAD4 Binding Mode of YW3-56. J Phys Chem C Nanomater Interfaces. 2013 May 16;117(19):10070-10078. PubMed PMID: 23795230; PubMed Central PMCID: PMC3685498.

7: Wang Y, Li P, Wang S, Hu J, Chen XA, Wu J, Fisher M, Oshaben K, Zhao N, Gu Y, Wang D, Chen G, Wang Y. Anticancer peptidylarginine deiminase (PAD) inhibitors regulate the autophagy flux and the mammalian target of rapamycin complex 1 activity. J Biol Chem. 2012 Jul 27;287(31):25941-53. doi: 10.1074/jbc.M112.375725. Epub 2012 May 17. PubMed PMID: 22605338; PubMed Central PMCID: PMC3406678.