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MK-0668 (mesylate)

CAT: 0804-HY-12159ASize: 1 EachDry Ice: NoHazardous: No
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Description
MK-0668 mesylate is an amino acid-based, potent antagonist of unactivated VLA-4, with an IC50) of 0.13 nM in human whole blood. And MK-0668 mesylate exhibits IC50s of 0.19 nM in dogs, 0.21 nM in rhesus monkeys, and 0.4 nM in rats[1].
CAS Number
865111-04-2
UNSPSC
12352005
Target
Integrin
Type
Reference compound
Related Pathways
Cytoskeleton
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/mk-0668-mesylate.html
Smiles
O=C([C@@H](NC([C@H]1N(C[C@@H](C1)NC2CCC2)S(=O)(C3=CC=CC(C#N)=C3)=O)=O)CC4=CC=C(C=C4)NC(C5=C(C=NC=C5Cl)Cl)=O)O.CS(=O)(O)=O
Molecular Formula
C32H34Cl2N6O9S2
Molecular Weight
781.68
References & Citations
[1]Discovery of N-{N-[ (3-Cyanophenyl) sulfonyl]-4 (R) -cyclobutylamino- (l) -prolyl}-4-[ (3′,5′-dichloroisonicotinoyl) amino]- (l) -phenylalanine (MK-0668), an Extremely Potent and Orally Active Antagonist of Very Late Antigen-4 J. Med. Chem., 2009, 52 (11), pp 3449-3452
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

MK-0668 mesylate
CAS Number865111-04-2
PubChem CID91827078
IUPAC Name(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;methanesulfonic acid
Molecular FormulaC32H34Cl2N6O9S2
Molecular Weight781.7
Topological Polar Surface Area253
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1350
SMILES
CS(=O)(=O)O.C1CC(C1)N[C@@H]2C[C@H](N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O
InChI
InChI=1S/C31H30Cl2N6O6S.CH4O3S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34;1-5(2,3)4/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43);1H3,(H,2,3,4)/t22-,26+,27+;/m1./s1
InChIKey
KHZPBUGRFNTMOR-YHEIIOCHSA-N
Chemical Structure
2D Structure
2D structure of MK-0668 mesylate
CAS: 865111-04-2
CID: 91827078
Formula: C32H34Cl2N6O9S2
MW: 781.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight781.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass780.1205744
Monoisotopic Mass780.1205744
Topological Polar Surface Area253 Ų
Heavy Atom Count51
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19193524-01MK-0668 Mesylate
M10484-01MK-0941 mesylate
MBS130455-01Ibutamoren mesylate (MK-0677)
MBS385144-01Ibutamoren mesylate (MK-677)
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A12781-10Ibutamoren mesylate (MK-677) 10mg
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