MRK-003

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

Identification

Generic Name
MRK-003
DrugBank Accession Number
DB17015
Background

MRK-003 is a potent and selective γ-secretase inhibitor developed by Merck. It is the preclinical analog of MK-0752, a drug in clinical development.1

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 551.59
Monoisotopic: 551.204117402
Chemical Formula
C25H31F6N3O2S
Synonyms
  • (1'R,4R)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
DJ2AZE88DE
CAS number
623165-93-5
InChI Key
NKHUILHBYOOZDF-NCOIWELASA-N
InChI
InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1
IUPAC Name
(1'R,3R,10'S)-5-(2,2,2-trifluoroethyl)-5'-[(1E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-en-1-yl]spiro[1lambda6,2,5-thiadiazolidine-3,13'-tricyclo[8.2.1.0^{3,8}]tridecane]-3'(8'),4',6'-triene-1,1-dione
SMILES
[H]\C(CN1CCC(CC1)C(F)(F)F)=C(\[H])C1=CC2=C(C[C@]3([H])CC[C@]([H])(C2)[C@@]32CN(CC(F)(F)F)S(=O)(=O)N2)C=C1

References

General References
  1. Mizuma M, Rasheed ZA, Yabuuchi S, Omura N, Campbell NR, de Wilde RF, De Oliveira E, Zhang Q, Puig O, Matsui W, Hidalgo M, Maitra A, Rajeshkumar NV: The gamma secretase inhibitor MRK-003 attenuates pancreatic cancer growth in preclinical models. Mol Cancer Ther. 2012 Sep;11(9):1999-2009. doi: 10.1158/1535-7163.MCT-12-0017. Epub 2012 Jul 2. [Article]
ChemSpider
13095630
BindingDB
50171224
ChEMBL
CHEMBL196215
ZINC
ZINC000028526589

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00646 mg/mLALOGPS
logP4.24ALOGPS
logP4.54Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.82Chemaxon
pKa (Strongest Basic)7.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.65 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity130 m3·mol-1Chemaxon
Polarizability51.9 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at September 26, 2022 18:18 / Updated at December 01, 2022 11:33