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MK-0668

CAT: 0931-T33420-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T33420-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
865110-07-2
Target
Integrin, Others
Related Pathways
Cytoskeletal Signaling, Others
Bioactivity
MK-0668 is a very potent and orally active very late antigen-4 antagonist.
Smiles
S(=O)(=O)(N1[C@H](C(N[C@@H](CC2=CC=C(NC(=O)C=3C(Cl)=CN=CC3Cl)C=C2)C(O)=O)=O)C[C@@H](NC4CCC4)C1)C5=CC(C#N)=CC=C5
Molecular Formula
C31H30Cl2N6O6S
Molecular Weight
685.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MK-0668
CAS Number865110-07-2
PubChem CID11433918
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
Molecular FormulaC31H30Cl2N6O6S
Molecular Weight685.6
XLogP1.2
Topological Polar Surface Area190
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1250
SMILES
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/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/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)/t22-,26+,27+/m1/s1
InChIKey
USYYNLPEWBGIMJ-ICTDUYRTSA-N
Chemical Structure
2D Structure
2D structure of MK-0668
CAS: 865110-07-2
CID: 11433918
Formula: C31H30Cl2N6O6S
MW: 685.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.6
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass684.1324593
Monoisotopic Mass684.1324593
Topological Polar Surface Area190 Ų
Heavy Atom Count46
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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