Drug Information

Drug General Information
Drug ID
D09XED
Former ID
DNC009710
Drug Name
MK-0668
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530343]
Structure
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2D MOL

3D MOL
Formula
C31H30Cl2N6O6S
Canonical SMILES
C1CC(C1)NC2CC(N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)NC(CC<br />4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O
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
PubChem Compound ID
11433918
Target and Pathway
Target(s) Integrin beta-1 Target Info Inhibitor [530343]
mRNA of integrin alpha-4 Target Info Inhibitor [530343]
KEGG Pathway Rap1 signaling pathway
Phagosome
PI3K-Akt signaling pathway
Axon guidance
Focal adhesion
ECM-receptor interaction
Cell adhesion molecules (CAMs)
Platelet activation
Leukocyte transendothelial migration
Regulation of actin cytoskeleton
Bacterial invasion of epithelial cells
Pathogenic Escherichia coli infection
Shigellosis
Pertussis
Leishmaniasis
Toxoplasmosis
Pathways in cancer
Proteoglycans in cancer
Small cell lung cancer
Hypertrophic cardiomyopathy (HCM)
Arrhythmogenic right ventricular cardiomyopathy (ARVC)
Dilated cardiomyopathyhsa04151:PI3K-Akt signaling pathway
Hematopoietic cell lineage
Intestinal immune network for IgA production
Dilated cardiomyopathy
PANTHER Pathway Inflammation mediated by chemokine and cytokine signaling pathway
Integrin signalling pathway
CCKR signaling map STP00034:Integrin signalling pathway
Pathway Interaction Database Signaling events mediated by PRL
RhoA signaling pathway
Beta1 integrin cell surface interactions
Integrin family cell surface interactions
Arf6 trafficking events
Reelin signaling pathway
Signaling events mediated by TCPTP
Angiopoietin receptor Tie2-mediated signaling
Alpha9 beta1 integrin signaling events
CXCR4-mediated signaling events
Plexin-D1 Signaling
Syndecan-4-mediated signaling events
Urokinase-type plasminogen activator (uPA) and uPAR-mediated signaling
a4b7 Integrin signaling
a6b1 and a6b4 Integrin signaling
Syndecan-2-mediated signaling events
Validated targets of C-MYC transcriptional repression
VEGFR3 signaling in lymphatic endothelium
Alpha4 beta1 integrin signaling events
Signaling events mediated by focal adhesion kinaseintegrin1_pathway:Beta1 integrin cell surface interactions
Beta5 beta6 beta7 and beta8 integrin cell surface interactions
Reactome Elastic fibre formation
Fibronectin matrix formation
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Cell surface interactions at the vascular wall
Basigin interactions
Molecules associated with elastic fibres
Integrin cell surface interactions
Laminin interactions
Syndecan interactions
ECM proteoglycans
Other semaphorin interactions
Localization of the PINCH-ILK-PARVIN complex to focal adhesions
CHL1 interactions
RHO GTPases Activate Formins
Platelet Adhesion to exposed collagenR-HSA-198933:Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
WikiPathways TGF beta Signaling Pathway
Signaling of Hepatocyte Growth Factor Receptor
Focal Adhesion
Hair Follicle Development: Organogenesis (Part 2 of 3)
Extracellular matrix organization
Elastic fibre formation
Nanoparticle-mediated activation of receptor signaling
JAK/STAT
Primary Focal Segmental Glomerulosclerosis FSGS
Pathogenic Escherichia coli infection
Arrhythmogenic Right Ventricular Cardiomyopathy
Neural Crest Differentiation
Semaphorin interactions
Platelet Adhesion to exposed collagen
Integrin-mediated Cell Adhesion
L1CAM interactions
Integrin cell surface interactions
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Cell surface interactions at the vascular wall
Cell junction organizationWP306:Focal Adhesion
References
Ref 530343Bioorg Med Chem Lett. 2009 Oct 1;19(19):5803-6. Epub 2009 Jul 28.Discovery of N-{N-[(3-cyanobenzene) sulfonyl]-4(R)-(3,3-difluoropiperidin-1-yl)-(l)-prolyl}-4-[(3',5'-dichloro-isonicotinoyl) amino]-(l)-phenylalanine (MK-0617), a highly potent and orally active VLA-4 antagonist.
Ref 530343Bioorg Med Chem Lett. 2009 Oct 1;19(19):5803-6. Epub 2009 Jul 28.Discovery of N-{N-[(3-cyanobenzene) sulfonyl]-4(R)-(3,3-difluoropiperidin-1-yl)-(l)-prolyl}-4-[(3',5'-dichloro-isonicotinoyl) amino]-(l)-phenylalanine (MK-0617), a highly potent and orally active VLA-4 antagonist.

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