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MedKoo Cat#: 565307 | Name: YW3-56 HCl

Description:

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

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

YW3-56 HCl
YW3-56 HCl
CAS#2309756-20-3 (HCl)

Theoretical Analysis

MedKoo Cat#: 565307

Name: YW3-56 HCl

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 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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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 Key
DBGNVJZDXMWWQR-GJFSDDNBSA-N
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
More Info

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
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.