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Enzyme-IN-1

CAT: 0804-HY-150226-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150226-01Size:1 mg
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Description
Enzyme-IN-1 (compound 1) is a peptide-based inhibitor of N-terminal nucleophile (Ntn) hydrolases. Specifically, Enzyme-IN-1 inhibits the chymotrypsin-like activity (CT-L) of the 20S proteasome. Enzyme-IN-1 may has potential antiinflammatory properties[1].
CAS Number
868540-02-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Proteasome
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/enzyme-in-1.html
Concentration
10mM
Purity
95.19
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
OCC(N[C@@H](CCC1=CC=CC=C1)C(N[C@@H](CC(C)C)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)C([C@]3(CO3)C)=O)=O)=O)=O)=O
Molecular Formula
C36H50N4O7
Molecular Weight
650.80
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Smyth Mark, et al. Preparation of peptides for the inhibition of enzymes. United States, US20050245435 A1. 2005-11-03.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Enzyme-IN-1
CAS Number868540-02-7
PubChem CID11628864
IUPAC Name(2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
Molecular FormulaC36H50N4O7
Molecular Weight650.8
XLogP4.3
Topological Polar Surface Area166
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count47
Formal Charge0
Complexity1050
SMILES
CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CO
InChI
InChI=1S/C36H50N4O7/c1-23(2)18-28(32(43)36(5)22-47-36)38-35(46)30(20-26-14-10-7-11-15-26)40-34(45)29(19-24(3)4)39-33(44)27(37-31(42)21-41)17-16-25-12-8-6-9-13-25/h6-15,23-24,27-30,41H,16-22H2,1-5H3,(H,37,42)(H,38,46)(H,39,44)(H,40,45)/t27-,28-,29-,30-,36+/m0/s1
InChIKey
FPEULINZOIPWNM-VBBSPCATSA-N
Chemical Structure
2D Structure
2D structure of Enzyme-IN-1
CAS: 868540-02-7
CID: 11628864
Formula: C36H50N4O7
MW: 650.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.8
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass650.36794995
Monoisotopic Mass650.36794995
Topological Polar Surface Area166 Ų
Heavy Atom Count47
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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