This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Momelotinib
- DrugBank Accession Number
- DB11763
- Background
Momelotinib has been used in trials studying the treatment of Polycythemia Vera, Primary Myelofibrosis, Post-Polycythemia Vera, Essential Thrombocythemia, and Primary Myelofibrosis (PMF), among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Momelotinib (DB11763)
- Weight
- Average: 414.469
Monoisotopic: 414.180423972 - Chemical Formula
- C23H22N6O2
- Synonyms
- Momelotinib
- External IDs
- CYT-387
- CYT387
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Phenylpyrimidines
- Alternative Parents
- Phenylmorpholines / Benzamides / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Aminopyrimidines and derivatives / Heteroaromatic compounds / Amino acids and derivatives / Secondary carboxylic acid amides / Dialkyl ethers show 7 more
- Substituents
- 4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6O01GMS00P
- CAS number
- 1056634-68-4
- InChI Key
- ZVHNDZWQTBEVRY-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
- IUPAC Name
- N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide
- SMILES
- O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25062766
- PubChem Substance
- 347828117
- ChemSpider
- 24676202
- BindingDB
- 50311017
- ChEBI
- 91407
- ChEMBL
- CHEMBL1078178
- ZINC
- ZINC000043199890
- PDBe Ligand
- C87
- Wikipedia
- Momelotinib
- PDB Entries
- 6fdz / 7nns
Clinical Trials
- 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 0.0325 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.7 ChemAxon logS -4.1 ALOGPS pKa (Strongest Acidic) 14.02 ChemAxon pKa (Strongest Basic) 2.62 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 103.17 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 118.46 m3·mol-1 ChemAxon Polarizability 44.23 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 Yes ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 20:46 / Updated at February 21, 2021 18:53