This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification
NameMerestinib
Accession NumberDB12381
TypeSmall Molecule
GroupsInvestigational
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
External IDs LY-2801653 / LY2801653
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII5OGS5K699E
CAS number1206799-15-6
WeightAverage: 552.5309
Monoisotopic: 552.17214501
Chemical FormulaC30H22F2N6O3
InChI KeyQHADVLVFMKEIIP-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Ly2801653.Approved
BevacizumabBevacizumab may increase the cardiotoxic activities of Ly2801653.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Ly2801653.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Ly2801653.Approved, Investigational
DeslanosideDeslanoside may decrease the cardiotoxic activities of Ly2801653.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Ly2801653.Approved
DigoxinDigoxin may decrease the cardiotoxic activities of Ly2801653.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Ly2801653.Approved, Investigational
OleandrinAnvirzel may decrease the cardiotoxic activities of Ly2801653.Experimental
OuabainOuabain may decrease the cardiotoxic activities of Ly2801653.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Ly2801653.Approved, Vet Approved
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Ly2801653.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentCancers1
1CompletedNot AvailableHealthy Volunteers1
1CompletedBasic ScienceHealthy Volunteers1
1RecruitingTreatmentBiliary Tract Carcinoma / Cancer, Advanced / Cholangiocarcinomas / Gall Bladder Carcinoma / Metastatic Cancers / Non-Hodgkin's Lymphoma (NHL) / Tumors, Solid1
1RecruitingTreatmentCancer, Advanced / Colorectal Cancers / Mantle Cell Lymphoma (MCL)1
1RecruitingTreatmentCutaneous Melanoma / 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
2RecruitingTreatmentNon-Small-Cell Lung Carcinoma (NSCLC) / Tumors, Solid1
Properties
StateNot Available
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAromatic anilides
Alternative ParentsDiarylethers / Indazoles / Nicotinamides / Phenol ethers / Phenoxy compounds / Pyridinones / Methylpyridines / Fluorobenzenes / Dihydropyridines / Aryl fluorides
SubstituentsAromatic anilide / Diaryl ether / Indazole / Nicotinamide / Pyridine carboxylic acid or derivatives / Benzopyrazole / Phenoxy compound / Phenol ether / Halobenzene / Fluorobenzene
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Drug created on October 20, 2016 16:09 / Updated on September 01, 2017 12:20