NAV

MK-0668

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
MK-0668
DrugBank Accession Number
DB15791
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 685.58
Monoisotopic: 684.1324593
Chemical Formula
C31H30Cl2N6O6S
Synonyms
Not Available
External IDs
  • MK-0668
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UVLA-4 (very late antigen-4)Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
MK-0668 mesylate26L31S18ZX865111-04-2KHZPBUGRFNTMOR-YHEIIOCHSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
S441P37178
CAS number
865110-07-2
InChI Key
USYYNLPEWBGIMJ-ICTDUYRTSA-N
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
IUPAC Name
(2S)-2-{[(2S,4R)-1-(3-cyanobenzenesulfonyl)-4-(cyclobutylamino)pyrrolidin-2-yl]formamido}-3-[4-(3,5-dichloropyridine-4-amido)phenyl]propanoic acid
SMILES
OC(=O)[C@H](CC1=CC=C(NC(=O)C2=C(Cl)C=NC=C2Cl)C=C1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)C1=CC=CC(=C1)C#N)NC1CCC1

References

General References
Not Available
ChemSpider
9608787
ChEMBL
CHEMBL506044
ZINC
ZINC000049898142

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00995 mg/mLALOGPS
logP2.21ALOGPS
logP0.8Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)2.73Chemaxon
pKa (Strongest Basic)8.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area181.59 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity171.57 m3·mol-1Chemaxon
Polarizability68.56 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-6a9e4b5f5d1793748e2f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0001009000-c46e3ee8281a551b643d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-0407019000-184dad0d260e7816a3f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-0429486000-240dfe95b412794caa1c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0930177000-392122c6d552d40118e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-2926004000-a3c0dff8e0014bf17d0a
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. VLA-4 (very late antigen-4) (Protein Group)
Kind
Protein group
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Integrins alpha-4/beta-1 (VLA-4) and alpha-4/beta-7 are receptors for fibronectin. They recognize one or more domains within the alternatively spliced CS-1 and CS-5 regions of fibronectin. They are...
Components:
NameUniProt ID
Integrin alpha-4P13612
Integrin beta-1P05556
References
  1. Lin LS, Lanza T, Jewell JP, Liu P, Jones C, Kieczykowski GR, Treonze K, Si Q, Manior S, Koo G, Tong X, Wang J, Schuelke A, Pivnichny J, Wang R, Raab C, Vincent S, Davies P, Maccoss M, Mumford RA, Hagmann WK: Discovery of N-{N-[(3-cyanophenyl)sulfonyl]-4(R)-cyclobutylamino-(L)-prolyl}-4-[(3',5'-dichlor oisonicotinoyl) amino]-(L)-phenylalanine (MK-0668), an extremely potent and orally active antagonist of very late antigen-4. J Med Chem. 2009 Jun 11;52(11):3449-52. doi: 10.1021/jm900257b. [Article]

Drug created at August 27, 2020 21:01 / Updated at August 28, 2020 01:49