Nifeviroc | CAS#934740-33-7 | CCR5 antagonist

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

MedKoo CAT#: 529503

CAS#: 934740-33-7

Description: Nifeviroc is a CCR5 antagonist potentially for treatment of inflammatory responses to HIV type-1 infection

Chemical Structure

Nifeviroc

CAS# 934740-33-7

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 529503
Name: Nifeviroc
CAS#: 934740-33-7
Chemical Formula: C33H42N4O6
Exact Mass: 590.31
Molecular Weight: 590.721
Elemental Analysis: C, 67.10; H, 7.17; N, 9.48; O, 16.25

Price and Availability

Size	Price	Availability
25mg	USD 950	2 Weeks
50mg	USD 1650	2 Weeks
100mg	USD 2650	2 Weeks
200mg	USD 3650	2 Weeks
500mg	USD 5650	2 Weeks
1g	USD 7650	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.

Related CAS #: 934740-33-7

Synonym: TD-0232; TD0232; TD 0232; Nifeviroc

IUPAC/Chemical Name: 4-nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate

InChi Key: JNSKQYZFEVKYDB-UVMMSNCQSA-N

InChi Code: InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1

SMILES Code: O=C(OCC1=CC=C([N+]([O-])=O)C=C1)N(C2CCN(C[C@H]3CN(C(C4CCCC4)=O)C[C@]3(O)C5=CC=CC=C5)CC2)CC=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:

Product Data:

Product Data

Instruction:

View handling instruction

Biological target:	Nifeviroc is an orally active CCR5 antagonist.
In vitro activity:	TBD
In vivo activity:	TBD

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMSO	95.0	160.82

Preparing Stock Solutions

The following data is based on the product molecular weight 590.72 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:	TBD
In vitro protocol:	TBD
In vivo protocol:	TBD

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*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

Reconstitution Calculator

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1: Wu W, Xie D, Cheng Z, Liu Z, Ran L, Gu Z, Yu P. Determination of nifeviroc, a novel CCR5 antagonist: application to a pharmacokinetic study. J Pharm Biomed Anal. 2011 Nov 1;56(3):637-40. doi: 10.1016/j.jpba.2011.06.027. PubMed PMID: 21802236.

2: Xu WF. China's new drug R&D is steadily advancing. Drug Discov Ther. 2007 Aug;1(1):3. PubMed PMID: 22504356.

3: Wang J, Shu M, Wang Y, Hu Y, Wang Y, Luo Y, Lin Z. Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis. Mol Biosyst. 2016 Oct 18;12(11):3396-3406. PubMed PMID: 27714030.

4: Ben L, Jones ED, Zhou E, Li C, Baylis DC, Yu S, Wang M, He X, Coates JA, Rhodes DI, Pei G, Deadman JJ, Xie X, Ma D. Studies on the structure-activity relationship of 1,3,3,4-tetra-substituted pyrrolidine embodied CCR5 receptor antagonists. Part 1: Tuning the N-substituents. Bioorg Med Chem Lett. 2010 Jul 15;20(14):4012-4. doi: 10.1016/j.bmcl.2010.05.102. PubMed PMID: 20561788.

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