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ML188

CAT: 0013-GTR19167071-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19167071-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML188 is a selective, noncovalent inhibitor of the SARS-CoV 3CL protease (IC50 = 1.5 μM) . This moderate molecular weight compound demonstrates good inhibitory activity in enzymatic and antiviral cell-based assays, making it a useful chemical probe for coronavirus research.
CAS Number
1417700-13-0
Product Name Alternative
Antiviral, infection, Inhibitor, inhibit, non-covalent, ML 188, ML188, ML-188, SARS-CoV, SARS coronavirus, SARSCoV, replication, probe, Virus Protease, VirusProtease
Field of Research
Infectious Disease & Virology
Purity
98.04% (May vary between batches)
Solubility
DMSO: 4.34 mg/mL (10.01 mM), sonication is recommended.
Smiles
CC (C) (C) NC (=O) [C@H] (N (C (=O) c1ccco1) c1ccc (cc1) C (C) (C) C) c1cccnc1
Molecular Formula
C26H31N3O3
Molecular Weight
433.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

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

N-[(1R)-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 Number1417700-13-0
PubChem CID46897844
IUPAC NameN-[(1R)-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-/m1/s1
InChIKey
JXGIYKRRPGCLFV-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of (R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
CAS: 1417700-13-0
CID: 46897844
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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