NAV

MK-0893

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

Identification

Generic Name
MK-0893
DrugBank Accession Number
DB12044
Background

MK0893 has been used in trials studying the treatment of Type 2 Diabetes Mellitus and Diabetes Mellitus, Type 2.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 588.49
Monoisotopic: 587.1378618
Chemical Formula
C32H27Cl2N3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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
Beta amino acids and derivatives / Naphthalenes / Benzamides / Dichlorobenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Aryl chlorides / Heteroaromatic compounds / Secondary carboxylic acid amides
show 8 more
Substituents
1,3-dichlorobenzene / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
CCP2U6LWTP
CAS number
Not Available
InChI Key
DNTVJEMGHBIUMW-IBGZPJMESA-N
InChI
InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
IUPAC Name
3-({4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl]phenyl}formamido)propanoic acid
SMILES
COC1=CC2=CC=C(C=C2C=C1)C1=CC(=NN1[C@@H](C)C1=CC=C(C=C1)C(=O)NCCC(O)=O)C1=CC(Cl)=CC(Cl)=C1

References

General References
Not Available
PubChem Compound
11570626
PubChem Substance
347828355
ChemSpider
9745396
BindingDB
50360601
ChEMBL
CHEMBL1933349
ZINC
ZINC000068250425
PDBe Ligand
5MV
PDB Entries
5ee7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentType 2 Diabetes Mellitus2
1CompletedTreatmentType 2 Diabetes Mellitus1

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 Solubility0.000203 mg/mLALOGPS
logP7.23ALOGPS
logP6.85Chemaxon
logS-6.5ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
pKa (Strongest Basic)2.22Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.45 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity171.05 m3·mol-1Chemaxon
Polarizability62.15 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0002-1001920000-d751e9537338223a710f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gwr-0000390000-9aa18272ca6190f78ccd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-1900400000-b7abd5b56665eb55dfee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-008a-8101970000-414f126e7628ec483b4b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900210000-58dd41cabf94b912e4ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-4012940000-b57e0738272fe84b442b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-227.50989
predicted
DeepCCS 1.0 (2019)
[M+H]+229.33476
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.94072
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:15 / Updated at June 12, 2020 16:53