WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H125052
CAS#: N/A
Description: TKB245 is a highly potent SARS-CoV-2 Mpro inhibitor with EC50 = 30 nM
Hodoodo Cat#: H125052
Name: TKB245
CAS#: N/A
Chemical Formula: C30H35F4N5O5S
Exact Mass: 653.23
Molecular Weight: 653.690
Elemental Analysis: C, 55.12; H, 5.40; F, 11.63; N, 10.71; O, 12.24; S, 4.90
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Synonym: TKB245; GTPL12589; TKB-245
IUPAC/Chemical Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
InChi Key: UGXSZZAITMURED-MCUUEWDYSA-N
InChi Code: InChI=1S/C30H35F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,22+/m0/s1
SMILES Code: O=C([C@@H]1[C@@]2([H])C(C)(C)[C@@]2([H])CN1C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)N[C@@H](C[C@H]3C(NCC3)=O)C(C4=NC5=C(F)C=CC=C5S4)=O
Appearance: To be determined
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: To be determined
Shelf Life: >2 years if stored properly
Drug Formulation: To be determined
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:
Biological target: | |
In vitro activity: | |
In vivo activity: |
The following data is based on the product molecular weight 653.69 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: | |
In vitro protocol: | |
In vivo protocol: |
1: Higashi-Kuwata N, Tsuji K, Hayashi H, Bulut H, Kiso M, Imai M, Ogata-Aoki H,
Ishii T, Kobayakawa T, Nakano K, Takamune N, Kishimoto N, Hattori SI, Das D,
Uemura Y, Shimizu Y, Aoki M, Hasegawa K, Suzuki S, Nishiyama A, Saruwatari J,
Shimizu Y, Sukenaga Y, Takamatsu Y, Tsuchiya K, Maeda K, Yoshimura K, Iida S,
Ozono S, Suzuki T, Okamura T, Misumi S, Kawaoka Y, Tamamura H, Mitsuya H.
Identification of SARS-CoV-2 Mpro inhibitors containing P1'
4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun. 2023
Feb 25;14(1):1076. doi: 10.1038/s41467-023-36729-0. PMID: 36841831; PMCID:
PMC9958325.
2: Tsuji K, Ishii T, Kobayakawa T, Higashi-Kuwata N, Shinohara K, Azuma C, Miura
Y, Nakano H, Wada N, Hattori SI, Bulut H, Mitsuya H, Tamamura H. Structure-
Activity Relationship Studies of SARS-CoV-2 Main Protease Inhibitors Containing
4-Fluorobenzothiazole-2-carbonyl Moieties. J Med Chem. 2023 Sep 27. doi:
10.1021/acs.jmedchem.3c00777. Epub ahead of print. PMID: 37756225.