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
MedKoo Cat#: 529503
Name: Nifeviroc
CAS#: 934740-33-7
Chemical Formula: C33H42N4O6
Exact Mass: 590.3104
Molecular Weight: 590.721
Elemental Analysis: C, 67.10; H, 7.17; N, 9.48; O, 16.25
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
| Biological target: | Nifeviroc is an orally active CCR5 antagonist. |
| In vitro activity: | TBD |
| In vivo activity: | TBD |
| Solvent | Max Conc. mg/mL | Max Conc. mM | |
|---|---|---|---|
| Solubility | |||
| DMSO | 95.0 | 160.82 |
The following data is based on the product molecular weight 590.721 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 |
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.
