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
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
Biological target:
Nifeviroc is an orally active CCR5 antagonist.
|
Solvent |
mg/mL |
mM |
comments |
| Solubility |
| DMSO |
95.0 |
160.82 |
|
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.
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 |
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.
