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BAY-805

CAT: 0804-HY-153045-07Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-153045-07Size:1 g
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Description
BAY-805, a chemical probe, is a selective inhibitor of ubiquitin-specific protease USP21. BAY-805 has high selectivity for deubiquitinating enzyme (DUB) targets, kinases, proteases and other common target enzymes[1].
CAS Number
2925481-88-3
UNSPSC
12352005
Target
Deubiquitinase
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bay-805.html
Concentration
10mM
Purity
99.89
Solubility
DMSO : ≥ 200 mg/mL
Smiles
O=C([C@@H](CC(C)C)NC(C1(C(F)(F)F)CCCCC1)=O)NC2=NN=C(CC3=CC=C(C#N)C=C3)S2
Molecular Formula
C24H28F3N5O2S
Molecular Weight
507.57
References & Citations
[1]Göricke F, et al. Discovery and Characterization of BAY-805, a Potent and Selective Inhibitor of Ubiquitin-Specific Protease USP21. J Med Chem. 2023 Feb 20.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
USP21

Chemical Information

(R)-N-(1-((5-(4-Cyanobenzyl)-1,3,4-thiadiazol-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-(trifluoromethyl)cyclohexane-1-carboxamide
CAS Number2925481-88-3
PubChem CID167312463
IUPAC NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.6
XLogP5.6
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity786
SMILES
CC(C)C[C@H](C(=O)NC1=NN=C(S1)CC2=CC=C(C=C2)C#N)NC(=O)C3(CCCCC3)C(F)(F)F
InChI
InChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1
InChIKey
LXRBPWHQMGKMRT-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of (R)-N-(1-((5-(4-Cyanobenzyl)-1,3,4-thiadiazol-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-(trifluoromethyl)cyclohexane-1-carboxamide
CAS: 2925481-88-3
CID: 167312463
Formula: C24H28F3N5O2S
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass507.19158081
Monoisotopic Mass507.19158081
Topological Polar Surface Area136 Ų
Heavy Atom Count35
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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