I-XW-053 sodium | CAS#1644644-89-2 | HIV replication inhibitor

I-XW-053 sodium
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 561237

CAS#: 1644644-89-2

Description: I-XW-053 sodium inhibits the replication of a diverse panel of primary HIV-1 isolates in PBMCs, while displaying no appreciable cytotoxicity. This antiviral activity is specific to HIV-1, as I-XW-053 displays no effect on the replication of SIV or against a panel of nonretroviruses.

Chemical Structure

I-XW-053 sodium

CAS# 1644644-89-2

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 561237
Name: I-XW-053 sodium
CAS#: 1644644-89-2
Chemical Formula: C22H15N2NaO2
Exact Mass: 0.00
Molecular Weight: 362.364
Elemental Analysis: C, 72.92; H, 4.17; N, 7.73; Na, 6.34; O, 8.83

Price and Availability

Size	Price	Availability
5mg	USD 300	2 Weeks
10mg	USD 550	2 Weeks
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: I-XW-053 sodium; IXW053 sodium; I XW 053 sodium; I-XW-053 Na; IXW053 Na; I XW 053 Na; SDB

IUPAC/Chemical Name: Sodium 4-(4,5-Diphenyl-1H-imidazol-2-yl)-benzoate

InChi Key: KQJHIPPBSYSTNQ-UHFFFAOYSA-M

InChi Code: InChI=1S/C22H16N2O2.Na/c25-22(26)18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16;/h1-14H,(H,23,24)(H,25,26);/q;+1/p-1

SMILES Code: O=C([O-])C1=CC=C(C2=NC(C3=CC=CC=C3)=C(C4=CC=CC=C4)N2)C=C1.[Na+]

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:

Product Data:

Product Data

Instruction:

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Biological target:	I-XW-053 sodium inhibits the replication of a diverse panel of primary HIV-1 isolates in PBMCs.
In vitro activity:	This study has recently designed a novel small molecule inhibitor I-XW-053 using the hybrid structure based method to block the interface between CA N-terminal domains (NTD-NTD interface) with micromolar affinity. In an effort to optimize and improve the efficacy of I-XW-053, this study has developed the structure activity relationship of I-XW-053 compound series using ligand efficiency methods. Compound 34 belonging to subcore-3 showed an 11-fold improvement over I-XW-053 in blocking HIV-1 replication in primary human peripheral blood mononuclear cells (PBMCs). Reference: J Chem Inf Model. 2014 Nov 24;54(11):3080-90. https://pubmed.ncbi.nlm.nih.gov/25302989/
In vivo activity:	TBD

Preparing Stock Solutions

The following data is based on the product molecular weight 362.36 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.

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:	1. Kortagere S, Xu JP, Mankowski MK, Ptak RG, Cocklin S. Structure-activity relationships of a novel capsid targeted inhibitor of HIV-1 replication. J Chem Inf Model. 2014 Nov 24;54(11):3080-90. doi: 10.1021/ci500437r. Epub 2014 Oct 28. PMID: 25302989; PMCID: PMC4245176. 2. Kortagere S, Madani N, Mankowski MK, Schön A, Zentner I, Swaminathan G, Princiotto A, Anthony K, Oza A, Sierra LJ, Passic SR, Wang X, Jones DM, Stavale E, Krebs FC, Martín-García J, Freire E, Ptak RG, Sodroski J, Cocklin S, Smith AB 3rd. Inhibiting early-stage events in HIV-1 replication by small-molecule targeting of the HIV-1 capsid. J Virol. 2012 Aug;86(16):8472-81. doi: 10.1128/JVI.05006-11. Epub 2012 May 30. PMID: 22647699; PMCID: PMC3421734.
In vitro protocol:	1. Kortagere S, Xu JP, Mankowski MK, Ptak RG, Cocklin S. Structure-activity relationships of a novel capsid targeted inhibitor of HIV-1 replication. J Chem Inf Model. 2014 Nov 24;54(11):3080-90. doi: 10.1021/ci500437r. Epub 2014 Oct 28. PMID: 25302989; PMCID: PMC4245176. 2. Kortagere S, Madani N, Mankowski MK, Schön A, Zentner I, Swaminathan G, Princiotto A, Anthony K, Oza A, Sierra LJ, Passic SR, Wang X, Jones DM, Stavale E, Krebs FC, Martín-García J, Freire E, Ptak RG, Sodroski J, Cocklin S, Smith AB 3rd. Inhibiting early-stage events in HIV-1 replication by small-molecule targeting of the HIV-1 capsid. J Virol. 2012 Aug;86(16):8472-81. doi: 10.1128/JVI.05006-11. Epub 2012 May 30. PMID: 22647699; PMCID: PMC3421734.
In vivo protocol:	TBD

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1: Kortagere S, Madani N, Mankowski MK, Schön A, Zentner I, Swaminathan G, Princiotto A, Anthony K, Oza A, Sierra LJ, Passic SR, Wang X, Jones DM, Stavale E, Krebs FC, Martín-García J, Freire E, Ptak RG, Sodroski J, Cocklin S, Smith AB 3rd. Inhibiting early-stage events in HIV-1 replication by small-molecule
targeting of the HIV-1 capsid. J Virol. 2012 Aug;86(16):8472-81. doi: 10.1128/JVI.05006-11. Epub 2012 May 30. PubMed PMID: 22647699; PubMed Central PMCID: PMC3421734.

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