MK-5108

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

Identification

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Name
MK-5108
Accession Number
DB12556
Type
Small Molecule
Groups
Investigational
Description

MK-5108 has been used in trials studying the treatment of Cancer, Neoplasms, Tumors.

Structure
Thumb
Synonyms
Not Available
External IDs
MK 5108 / MK5108 / VX-689
Categories
UNII
H8J407531S
CAS number
1010085-13-8
Weight
Average: 461.94
Monoisotopic: 461.0976186
Chemical Formula
C22H21ClFN3O3S
InChI Key
LCVIRAZGMYMNNT-VVONHTQRSA-N
InChI
InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
IUPAC Name
(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-({6-[(1,3-thiazol-2-yl)amino]pyridin-2-yl}methyl)cyclohexane-1-carboxylic acid
SMILES
OC(=O)[C@@]1(CC2=CC=CC(NC3=NC=CS3)=N2)CC[C@@H](CC1)OC1=C(F)C(Cl)=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24748204
PubChem Substance
347828780
ChemSpider
28189059
BindingDB
50175305
ChEMBL
CHEMBL3600873
HET
5VC
PDB Entries
5ew9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Neoplasms, Tumors1

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 Solubility0.00168 mg/mLALOGPS
logP4.83ALOGPS
logP5.54ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)2.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.34 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity114.89 m3·mol-1ChemAxon
Polarizability45.96 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Alkyl aryl ethers / Aminopyridines and derivatives / Chlorobenzenes / Fluorobenzenes / 2-amino-1,3-thiazoles / Aryl chlorides / Aryl fluorides / Imidolactams / Heteroaromatic compounds
show 11 more
Substituents
Phenoxy compound / Phenol ether / Alkyl aryl ether / Halobenzene / Aminopyridine / Fluorobenzene / Chlorobenzene / Aryl chloride / Aryl fluoride / Pyridine
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:51 / Updated on June 04, 2019 07:39