Synonym
K-5a2; K 5a2; K5a2
IUPAC/Chemical Name
4-((4-((4-(4-Cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl)amino)piperidin-1-yl)methyl)benzenesulfonamide
InChi Key
ZTRXHQCTETXYCC-UHFFFAOYSA-N
InChi Code
InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)
SMILES Code
O=S(C1=CC=C(CN2CCC(NC3=NC(OC4=C(C)C=C(C#N)C=C4C)=C5C(C=CS5)=N3)CC2)C=C1)(N)=O
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
Preparing Stock Solutions
The following data is based on the
product
molecular weight
548.68
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: Kang D, Sun Y, Murugan NA, Feng D, Wei F, Li J, Jiang X, De Clercq E, Pannecouque C, Zhan P, Liu X. Structure-Activity Relationship Exploration of NNIBP Tolerant Region I Leads to Potent HIV-1 NNRTIs. ACS Infect Dis. 2020 Jul 17. doi: 10.1021/acsinfecdis.0c00327. Epub ahead of print. PMID: 32619096.
2: Yang Y, Kang D, Nguyen LA, Smithline ZB, Pannecouque C, Zhan P, Liu X, Steitz TA. Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife. 2018 Jul 25;7:e36340. doi: 10.7554/eLife.36340. PMID: 30044217; PMCID: PMC6080946.
3: Kang D, Ruiz FX, Feng D, Pilch A, Zhao T, Wei F, Wang Z, Sun Y, Fang Z, De Clercq E, Pannecouque C, Arnold E, Liu X, Zhan P. Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel. J Med Chem. 2020 Feb 13;63(3):1298-1312. doi: 10.1021/acs.jmedchem.9b01769. Epub 2020 Jan 24. PMID: 31935327.
4: Kang D, Feng D, Ginex T, Zou J, Wei F, Zhao T, Huang B, Sun Y, Desta S, De Clercq E, Pannecouque C, Zhan P, Liu X. Exploring the hydrophobic channel of NNIBP leads to the discovery of novel piperidine-substituted thiophene[3,2-d]pyrimidine derivatives as potent HIV-1 NNRTIs. Acta Pharm Sin B. 2020 May;10(5):878-894. doi: 10.1016/j.apsb.2019.08.013. Epub 2019 Sep 14. PMID: 32528834; PMCID: PMC7280082.
