NAV

MK-5108

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

Identification

Generic Name
MK-5108
DrugBank Accession Number
DB12556
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 461.94
Monoisotopic: 461.0976186
Chemical Formula
C22H21ClFN3O3S
Synonyms
Not Available
External IDs
  • MK 5108
  • MK5108
  • VX-689
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAurora kinase A
regulator
Humans
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,3-thiazol-2-amine / Alkyl aryl ether / Amine / Amino acid / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
H8J407531S
CAS number
1010085-13-8
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

References

General References
Not Available
PubChem Compound
24748204
PubChem Substance
347828780
ChemSpider
28189059
BindingDB
50175305
ChEMBL
CHEMBL3600873
PDBe Ligand
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/MSsplash10-03di-0002900000-21e66d0cf637ea81516f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02mi-0091400000-6a2c2344d3f5f484adf0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1000900000-477770f8104f34778775
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vo-1920300000-8b2c508f4ec2aa76a0bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9072600000-52ed79f4f8c743745c45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lzc-5725900000-df2c81b01d7303e92477
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.0839
predicted
DeepCCS 1.0 (2019)
[M+H]+197.47948
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.52419
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Aurora kinase A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Regulator
General Function
Protein serine/threonine/tyrosine kinase activity
Specific Function
Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role i...
Gene Name
AURKA
Uniprot ID
O14965
Uniprot Name
Aurora kinase A
Molecular Weight
45809.03 Da
References
  1. de Groot CO, Hsia JE, Anzola JV, Motamedi A, Yoon M, Wong YL, Jenkins D, Lee HJ, Martinez MB, Davis RL, Gahman TC, Desai A, Shiau AK: A Cell Biologist's Field Guide to Aurora Kinase Inhibitors. Front Oncol. 2015 Dec 21;5:285. doi: 10.3389/fonc.2015.00285. eCollection 2015. [Article]

Drug created at October 20, 2016 22:51 / Updated at June 30, 2022 21:24