NAV

MK-0557

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

Identification

Generic Name
MK-0557
DrugBank Accession Number
DB12168
Background

MK0557 has been investigated for the treatment of Schizophrenia and Paranoid Schizophrenia.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 406.417
Monoisotopic: 406.144118651
Chemical Formula
C22H19FN4O3
Synonyms
Not Available
External IDs
  • MK0557
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
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
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyridinecarboxylic acids / N-arylamides / Fluorobenzenes / Aryl fluorides / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Carboxylic acid esters / Lactones / Oxacyclic compounds
show 6 more
Substituents
Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Fluorobenzene
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HVE36P8422
CAS number
328232-95-7
InChI Key
RMYZIRFUCOMQRH-CAJLXGCNSA-N
InChI
InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22-
IUPAC Name
(1r,4r)-N-[1-(2-fluorophenyl)-1H-pyrazol-3-yl]-1'-oxo-1'H-spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-4-carboxamide
SMILES
FC1=C(C=CC=C1)N1C=CC(NC(=O)[C@H]2CC[C@@]3(CC2)OC(=O)C2=C3C=NC=C2)=N1

References

General References
Not Available
PubChem Compound
11491176
PubChem Substance
347828458
ChemSpider
24646755
BindingDB
50304300
ChEMBL
CHEMBL595573

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentObesity2
2CompletedTreatmentObesity2
2CompletedTreatmentSchizophrenia / Schizophrenia, paranoid type1

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 Solubility0.013 mg/mLALOGPS
logP2.96ALOGPS
logP3.51Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.55Chemaxon
pKa (Strongest Basic)3.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity108.79 m3·mol-1Chemaxon
Polarizability41.4 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0a4i-0001900000-29e71c7caf4ca231ee9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009100000-29ce0b0c10941ce1d4ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0129300000-2423596697ca2cd4b428
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0009700000-0fbc6de9465b7a360b60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap0-0928200000-e936289da1470a0e30e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fn9-2769100000-b5599d8534a5dd54eb83
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]-187.88261
predicted
DeepCCS 1.0 (2019)
[M+H]+190.27818
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.1907
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:31 / Updated at June 12, 2020 16:53