MK-0752

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-0752
Accession Number
DB12852
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
MK-0752
Categories
UNII
9JD9B4S53T
CAS number
471905-41-6
Weight
Average: 442.9
Monoisotopic: 442.0817144
Chemical Formula
C21H21ClF2O4S
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

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
9803433
PubChem Substance
347829011
ChemSpider
26323627

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedDiagnosticHealthy Volunteers1
1CompletedTreatmentCancer, Advanced1
1TerminatedTreatmentBrain and Central Nervous System Tumors1
1TerminatedTreatmentChronic Lymphocytic Leukaemia (CLL) / Leukemia, Lymphoblastic, Acute, T-cell / Myelodysplastic Syndromes / Myelogenous Leukemia1
1TerminatedTreatmentNeoplasms Malignant1
Not AvailableActive Not RecruitingNot AvailableCancer, Breast1

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, 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 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
Benzenesulfonyl group / Carbocyclic fatty acid / Chlorobenzene / Fluorobenzene / Halobenzene / Aryl chloride / Aryl fluoride / Aryl halide / Benzenoid / Monocyclic benzene moiety
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:43 / Updated on June 04, 2019 07:43