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
Thumb
Weight
Average: 442.9
Monoisotopic: 442.0817144
Chemical Formula
C21H21ClF2O4S
Synonyms
Not Available
External IDs
  • MK-0752

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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

Adverse Effects
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Improve decision support & research outcomes with our structured adverse effects data.
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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 Subjects (HS)1
1CompletedTreatmentAdvanced Breast Cancer / Other Solid Tumors1
1CompletedTreatmentCancer, Advanced1
1CompletedTreatmentMalignant Neoplasm of Pancreas1
1TerminatedTreatmentBrain and Central Nervous System Tumors1
1TerminatedTreatmentChronic Lymphocytic Leukemia (CLL) / Leukemia, Lymphoblastic, Acute, T Cell / Myelodysplastic Syndromes (MDS) / Myelogenous Leukemia1
1TerminatedTreatmentNeoplasms, Malignant1
1, 2CompletedTreatmentMetastatic Breast 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, 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

Drug created at October 21, 2016 00:43 / Updated at June 12, 2020 16:53