MRK-003
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- 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]
- External Links
- ChemSpider
- 13095630
- BindingDB
- 50171224
- ChEMBL
- CHEMBL196215
- ZINC
- ZINC000028526589
Clinical Trials
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
Property Value Source Water Solubility 0.00646 mg/mL ALOGPS logP 4.24 ALOGPS logP 4.54 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 9.82 Chemaxon pKa (Strongest Basic) 7.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 130 m3·mol-1 Chemaxon Polarizability 51.9 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - 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