BAY-805
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MedKoo CAT#: 122792

CAS#: 2925481-88-3

Description: BAY-805 is a potent and selective USP21 inhibitor. BAY-805 is a non-covalent inhibitor with low nanomolar affinity for USP21 and high selectivity over other DUB targets as well as kinases, proteases, and other common off-targets. Furthermore, surface plasmon resonance (SPR) and cellular thermal shift assays (CETSA) demonstrated high-affinity target engagement of BAY-805, resulting in strong NF-κB activation in a cell-based reporter assay.

Chemical Structure

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BAY-805
CAS# 2925481-88-3
Instruction

Theoretical Analysis

MedKoo Cat#: 122792
Name: BAY-805
CAS#: 2925481-88-3
Chemical Formula: C24H28F3N5O2S
Exact Mass: 507.19
Molecular Weight: 507.580
Elemental Analysis: C, 56.79; H, 5.56; F, 11.23; N, 13.80; O, 6.30; S, 6.32

Price and Availability

Size Price Availability Quantity
50mg USD 950 2 Weeks
100mg USD 1450 2 Weeks
200mg USD 2150 2 Weeks
500mg USD 3650 2 Weeks
1g USD 5650 2 Weeks
2g USD 9450 2 Weeks
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Synonym: BAY-805; BAY805; BAY 805

IUPAC/Chemical Name: (R)-N-(1-((5-(4-isocyanobenzyl)-1,3,4-thiadiazol-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-(trifluoromethyl)cyclohexane-1-carboxamide

InChi Key: ACSJMFHJVMEIGI-GOSISDBHSA-N

InChi Code: InChI=1S/C24H28F3N5O2S/c1-15(2)13-18(29-21(34)23(24(25,26)27)11-5-4-6-12-23)20(33)30-22-32-31-19(35-22)14-16-7-9-17(28-3)10-8-16/h7-10,15,18H,4-6,11-14H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1

SMILES Code: O=C(C1(C(F)(F)F)CCCCC1)N[C@H](CC(C)C)C(NC2=NN=C(S2)CC3=CC=C([N+]#[C-])C=C3)=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:

Preparing Stock Solutions

The following data is based on the product molecular weight 507.58 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.

Recalculate based on batch purity %
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:

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1. Discovery and Characterization of BAY-805, a Potent and Selective Inhibitor of Ubiquitin-Specific Protease USP21. Fabian Göricke, Victoria Vu, Leanna Smith, Ulrike Scheib, Raphael Böhm, Namik Akkilic, Gerd Wohlfahrt, Jörg Weiske, Ulf Bömer, Krzysztof Brzezinka, Niels Lindner, Philip Lienau, Stefan Gradl, Hartmut Beck, Peter J. Brown, Vijayaratnam Santhakumar, Masoud Vedadi, Dalia Barsyte-Lovejoy, Cheryl H. Arrowsmith, Norbert Schmees, and Kirstin Petersen.
ournal of Medicinal Chemistry Article ASAP
DOI: 10.1021/acs.jmedchem.2c01933
https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.2c01933