NAV

MK-0752

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

Identification

Generic Name
MK-0752
DrugBank Accession Number
DB12852
Background

Mk 0752 is under investigation in clinical trial NCT00572182 (MK0752 in Treating Young Patients With Recurrent or Refractory CNS Cancer).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 442.9
Monoisotopic: 442.0817144
Chemical Formula
C21H21ClF2O4S
Synonyms
Not Available
External IDs
  • MK-0752
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
UGamma-secretase subunit APH-1A
inhibitor
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 carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Carbocyclic fatty acids
Alternative Parents
Benzenesulfonyl compounds / Fluorobenzenes / Chlorobenzenes / Aryl fluorides / Aryl chlorides / Sulfones / Monocarboxylic acids and derivatives / Carboxylic acids / Organofluorides / Organochlorides
show 3 more
Substituents
Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Benzenesulfonyl group / Benzenoid / Carbocyclic fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9JD9B4S53T
CAS number
471905-41-6
InChI Key
XCGJIFAKUZNNOR-QCKZDCLWSA-N
InChI
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+
IUPAC Name
3-[(1s,4r)-4-(4-chlorobenzenesulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
SMILES
OC(=O)CC[C@H]1CC[C@@](CC1)(C1=C(F)C=CC(F)=C1)S(=O)(=O)C1=CC=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
9803433
PubChem Substance
347829011
ChemSpider
26323627
ZINC
ZINC000100015572

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4CompletedOtherBreast Cancer1
1CompletedDiagnosticHealthy Volunteers (HV)1
1CompletedTreatmentAdvanced Breast Cancer / Other Solid Tumors1
1CompletedTreatmentAdvanced Malignant Neoplasm1
1CompletedTreatmentPancreatic Cancer1

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 Solubility0.0038 mg/mLALOGPS
logP3.9ALOGPS
logP5.46Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.53Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.44 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity105.98 m3·mol-1Chemaxon
Polarizability42.38 Å3Chemaxon
Number of Rings3Chemaxon
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, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900200000-5ee48979a3b0b004f6ad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0000900000-fba479cd64219f7e5a33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0010900000-374a28b945461ebdf2cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0103900000-7b3cb897e0702a71a04d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-4904200000-c1e1406936cf0a1a8092
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ae194995f03643deacab
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]-196.13248
predicted
DeepCCS 1.0 (2019)
[M+H]+198.52803
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.44057
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. Gamma-secretase subunit APH-1A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Endopeptidase activity
Specific Function
Essential subunit of the gamma-secretase complex, an endoprotease complex that catalyzes the intramembrane cleavage of integral proteins such as Notch receptors and APP (beta-amyloid precursor prot...
Gene Name
APH1A
Uniprot ID
Q96BI3
Uniprot Name
Gamma-secretase subunit APH-1A
Molecular Weight
28995.7 Da
References
  1. Cook N, Basu B, Smith DM, Gopinathan A, Evans J, Steward WP, Palmer D, Propper D, Venugopal B, Hategan M, Anthoney DA, Hampson LV, Nebozhyn M, Tuveson D, Farmer-Hall H, Turner H, McLeod R, Halford S, Jodrell D: A phase I trial of the gamma-secretase inhibitor MK-0752 in combination with gemcitabine in patients with pancreatic ductal adenocarcinoma. Br J Cancer. 2018 Mar 20;118(6):793-801. doi: 10.1038/bjc.2017.495. Epub 2018 Feb 13. [Article]
  2. Bai F, Tagen M, Colotta C, Miller L, Fouladi M, Stewart CF: Determination of the gamma-secretase inhibitor MK-0752 in human plasma by online extraction and electrospray tandem mass spectrometry (HTLC-ESI-MS/MS). J Chromatogr B Analyt Technol Biomed Life Sci. 2010 Sep 1;878(25):2348-52. doi: 10.1016/j.jchromb.2010.07.019. Epub 2010 Jul 30. [Article]

Drug created at October 21, 2016 00:43 / Updated at June 24, 2022 20:58