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(S) -ML188

CAT: 0804-HY-W614623-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W614623-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(S) -ML188 is a SARS-CoV 3-chymotrypsin-like protease (3CLpro) inhibitor (IC50: 1.5 μM) . (S) -ML188 has antiviral activity with an EC50 value of 12.9 μM against SARS-CoV. (S) -ML188 inhibits the activity of 3CLpro via non-covalent binding and can be used in the study of SARS-CoV[1].
CAS Number
1417700-12-9
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
SARS-CoV; Virus Protease
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
CC(C)(NC([C@H](C1=CC=CN=C1)N(C2=CC=C(C(C)(C)C)C=C2)C(C3=CC=CO3)=O)=O)C
Molecular Formula
C26H31N3O3
Molecular Weight
433.54
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Turlington M, et al. Discovery of N- (benzo[1,2,3]triazol-1-yl) -N- (benzyl) acetamido) phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding. Bioorg Med Chem Lett. 2013 Nov 15;23 (22) :6172-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide

N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide is a member of furans and an aromatic amide.

CAS Number1417700-12-9
PubChem CID46897843
IUPAC NameN-[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Molecular FormulaC26H31N3O3
Molecular Weight433.5
XLogP5
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity644
SMILES
CC(C)(C)C1=CC=C(C=C1)N([C@@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
InChI
InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m0/s1
InChIKey
JXGIYKRRPGCLFV-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
CAS: 1417700-12-9
CID: 46897843
Formula: C26H31N3O3
MW: 433.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.5
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass433.23654186
Monoisotopic Mass433.23654186
Topological Polar Surface Area75.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity644
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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Alternative Products

CatalogName
555785ML188
T203709-01ML188 enantiomer

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