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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyMerestinib
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Name
- Merestinib
- Accession Number
- DB12381
- Type
- Small Molecule
- Groups
- Investigational
- Description
Merestinib has been used in trials studying the treatment of Cancer, Solid Tumor, Advanced cancer, ColoRectal Cancer, and Metastatic Cancer, among others.
- Structure
Structure for Merestinib (DB12381)
- Synonyms
- Not Available
- External IDs
- LY-2801653 / LY2801653
- Categories
- UNII
- 5OGS5K699E
- CAS number
- 1206799-15-6
- Weight
- Average: 552.5309
Monoisotopic: 552.17214501 - Chemical Formula
- C30H22F2N6O3
- InChI Key
- QHADVLVFMKEIIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
- IUPAC Name
- N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
- SMILES
- CN1N=CC2=CC(OC3=C(F)C=C(NC(=O)C4=CC=C(C)N(C4=O)C4=CC=C(F)C=C4)C=C3)=C(C=C12)C1=CNN=C1
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44603533
- PubChem Substance
- 347828629
- ChemSpider
- 29361338
- BindingDB
- 50172078
- ChEMBL
- CHEMBL3545307
- HET
- L1X
- Wikipedia
- Merestinib
- PDB Entries
- 4eev
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Active Not Recruiting Treatment Biliary Tract Carcinoma / Cancer, Advanced / Cholangiocarcinomas / Gall Bladder Carcinoma / Metastatic Cancers / Non-Hodgkin's Lymphoma (NHL) / Tumors, Solid 1 1 Active Not Recruiting Treatment Cancer, Advanced / Colorectal Cancers / Mantle Cell Lymphoma (MCL) 1 1 Completed Not Available Healthy Volunteers 1 1 Completed Basic Science Healthy Volunteers 1 1 Completed Treatment Malignancies 1 1 Recruiting Treatment Bone Metastases / Cancer, Breast 1 1 Recruiting Treatment Breast Cancer (HR+HER2-) / Cutaneous Melanoma / Malignant Neoplasm of Pancreas / Microsatellite Instability-High (MSI-H) Solid Tumors / Tumors, Solid 1 1 Recruiting Treatment Refractory Adult Acute Myeloid Leukemia / Relapsed Adult Acute Myeloid Leukemia 1 2 Active Not Recruiting Treatment Biliary Tract Cancer / Cancer, Advanced / Metastatic Cancers 1 2 Recruiting Treatment Lung Cancer Non-Small Cell Cancer (NSCLC) / Tumors, Solid 1
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 0.00246 mg/mL ALOGPS logP 4.75 ALOGPS logP 4.31 ChemAxon logS -5.4 ALOGPS pKa (Strongest Acidic) 13.09 ChemAxon pKa (Strongest Basic) 1.85 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 105.14 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 163.62 m3·mol-1 ChemAxon Polarizability 55.09 Å3 ChemAxon Number of Rings 6 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
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
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Aromatic anilides
- Alternative Parents
- Diarylethers / Indazoles / Nicotinamides / Phenol ethers / Phenoxy compounds / Pyridinones / Methylpyridines / Fluorobenzenes / Dihydropyridines / Aryl fluorides show 10 more
- Substituents
- Aromatic anilide / Diaryl ether / Indazole / Nicotinamide / Pyridine carboxylic acid or derivatives / Benzopyrazole / Phenoxy compound / Phenol ether / Halobenzene / Fluorobenzene show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Drug created on October 20, 2016 16:09 / Updated on November 02, 2018 07:24