MK-0731
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Identification
- Generic Name
- MK-0731
- DrugBank Accession Number
- DB08037
- Background
MK-0731 is a kinesin spindle protein inhibitor and antineoplastic agent.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.5039
Monoisotopic: 459.21336177 - Chemical Formula
- C25H28F3N3O2
- Synonyms
- Not Available
- External IDs
- MK 0731
- MK-0731
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKinesin-like protein KIF11 Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolines
- Sub Class
- Phenylpyrrolines
- Direct Parent
- Phenylpyrrolines
- Alternative Parents
- Pyrroline carboxylic acids and derivatives / Fluorobenzenes / Piperidines / Aryl fluorides / Pyrroles / Ureas / Trialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 5 more
- Substituents
- 2-phenylpyrroline / Alcohol / Alkyl fluoride / Alkyl halide / Amine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8HIJ5G3O02
- CAS number
- 845256-65-7
- InChI Key
- MYBGWENAVMIGMM-GIFXNVAJSA-N
- InChI
- InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
- IUPAC Name
- (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
- SMILES
- CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11655511
- PubChem Substance
- 99444508
- ChemSpider
- 9830249
- BindingDB
- 50252149
- ChEMBL
- CHEMBL481931
- ZINC
- ZINC000014209414
- PDBe Ligand
- K30
- PDB Entries
- 3cjo
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0802 mg/mL ALOGPS logP 3.4 ALOGPS logP 2.93 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.61 Chemaxon pKa (Strongest Basic) 6.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.02 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 121.21 m3·mol-1 Chemaxon Polarizability 46.29 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9952 Blood Brain Barrier + 0.9176 Caco-2 permeable - 0.5557 P-glycoprotein substrate Substrate 0.7901 P-glycoprotein inhibitor I Inhibitor 0.7805 P-glycoprotein inhibitor II Inhibitor 0.8687 Renal organic cation transporter Non-inhibitor 0.5527 CYP450 2C9 substrate Non-substrate 0.7023 CYP450 2D6 substrate Non-substrate 0.7757 CYP450 3A4 substrate Substrate 0.6695 CYP450 1A2 substrate Non-inhibitor 0.7911 CYP450 2C9 inhibitor Non-inhibitor 0.7632 CYP450 2D6 inhibitor Non-inhibitor 0.7716 CYP450 2C19 inhibitor Non-inhibitor 0.7688 CYP450 3A4 inhibitor Non-inhibitor 0.784 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7013 Ames test Non AMES toxic 0.6953 Carcinogenicity Non-carcinogens 0.8784 Biodegradation Not ready biodegradable 0.9867 Rat acute toxicity 2.7689 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7763 hERG inhibition (predictor II) Inhibitor 0.8401
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0020900000-f9ca05bfa568488d9488 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-bfb7ee970f7ffe8f8be8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ap0-0282900000-35756b925b340ad32396 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0110900000-b21ab5a2f750b5642f1e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02mj-2590100000-02a1df674e086ec1cb5f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00li-0292200000-4ed655627c5582d30926 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.83197 predictedDeepCCS 1.0 (2019) [M+H]+ 204.8036 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.71614 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase binding
- Specific Function
- Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52