NAV

Merestinib

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

Identification

Generic Name
Merestinib
DrugBank Accession Number
DB12381
Background

Merestinib has been used in trials studying the treatment of Cancer, Solid Tumor, Advanced cancer, ColoRectal Cancer, and Metastatic Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 552.5309
Monoisotopic: 552.17214501
Chemical Formula
C30H22F2N6O3
Synonyms
  • Merestinib
External IDs
  • LY-2801653
  • LY2801653
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Merestinib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Merestinib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Merestinib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Merestinib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Merestinib is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzopyrazole / Carboxamide group / Carboxylic acid derivative / Diaryl ether
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5OGS5K699E
CAS number
1206799-15-6
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

References

General References
Not Available
PubChem Compound
44603533
PubChem Substance
347828629
ChemSpider
29361338
BindingDB
50172078
ChEMBL
CHEMBL3545307
ZINC
ZINC000095926668
PDBe Ligand
L1X
Wikipedia
Merestinib
PDB Entries
4eev / 7aay

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentAdvanced Malignant Neoplasm / Bile Duct Cancer / Metastatic Cancer1
2Active Not RecruitingTreatmentNon-Small Cell Lung Carcinoma / Solid Tumors1
1Active Not RecruitingTreatmentCutaneous Melanoma / Hormone Receptor Positive (HR+), HER2-negative Breast Cancer / Microsatellite Instability-High (MSI-H) Solid Tumors / Pancreatic Cancer / Solid Tumors1
1CompletedNot AvailableHealthy Subjects (HS)2
1CompletedBasic ScienceHealthy Subjects (HS)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
PropertyValueSource
Water Solubility0.00246 mg/mLALOGPS
logP4.75ALOGPS
logP4.31Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.03Chemaxon
pKa (Strongest Basic)2.29Chemaxon
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/MSsplash10-001i-0090030000-9bee63988c52d42575fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0006090000-f9cb640c4c344321682b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0160090000-8ff9538311c95cc354ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0001090000-b07bf3bde66bcbc44bcf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-0711690000-8e91d8e33a399a2e90b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fu-0201920000-6674af2bb7fe0dd20920
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-229.25636
predicted
DeepCCS 1.0 (2019)
[M+H]+231.41489
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.26945
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:09 / Updated at February 21, 2021 18:53