Merestinib

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
Thumb
3D
Similar Structures
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

Drug Interactions
DrugInteraction
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Merestinib.
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Merestinib.
AncestimThe risk or severity of cytotoxicity can be increased when Ancestim is combined with Merestinib.
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Merestinib.
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Merestinib.
CymarinCymarin may decrease the cardiotoxic activities of Merestinib.
DeslanosideDeslanoside may decrease the cardiotoxic activities of Merestinib.
DigitoxinDigitoxin may decrease the cardiotoxic activities of Merestinib.
DigoxinDigoxin may decrease the cardiotoxic activities of Merestinib.
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Merestinib.
Food Interactions
Not Available

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
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentBiliary Tract Carcinoma / Cancer, Advanced / Cholangiocarcinomas / Gall Bladder Carcinoma / Metastatic Cancers / Non-Hodgkin's Lymphoma (NHL) / Tumors, Solid1
1Active Not RecruitingTreatmentCancer, Advanced / Colorectal Cancers / Mantle Cell Lymphoma (MCL)1
1CompletedNot AvailableHealthy Volunteers1
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentCancers1
1RecruitingTreatmentBone Metastases / Cancer, Breast1
1RecruitingTreatmentBreast Cancer (HR+HER2-) / Cutaneous Melanoma / Malignant Neoplasm of Pancreas / Microsatellite Instability-High (MSI-H) Solid Tumors / Tumors, Solid1
1RecruitingTreatmentRefractory Adult Acute Myeloid Leukemia / Relapsed Adult Acute Myeloid Leukemia1
2Active Not RecruitingTreatmentBiliary Tract Cancer / Cancer, Advanced / Metastatic Cancers1
2RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Tumors, Solid1

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 Solubility0.00246 mg/mLALOGPS
logP4.75ALOGPS
logP4.31ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.09ChemAxon
pKa (Strongest Basic)1.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.14 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity163.62 m3·mol-1ChemAxon
Polarizability55.09 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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 August 02, 2018 06:37