WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 535170
CAS#: 1810730-10-9
Description: K-5a2 is a novel human immunodeficiency virus type 1 (HIV-1) non-nucleoside reverse transcriptase inhibitor (NNRTI).
MedKoo Cat#: 535170
Name: K-5a2
CAS#: 1810730-10-9
Chemical Formula: C27H28N6O3S2
Exact Mass: 548.1664
Molecular Weight: 548.68
Elemental Analysis: C, 59.10; H, 5.14; N, 15.32; O, 8.75; S, 11.69
This product is not in stock, which may be available by custom synthesis.
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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
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: >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
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.
