Entrectinib

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

Identification

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Name
Entrectinib
Accession Number
DB11986
Type
Small Molecule
Groups
Investigational
Description

Entrectinib is under investigation for the treatment of CNS Tumors, Solid Tumors, and Neuroblastoma.

Structure
Thumb
Synonyms
Not Available
External IDs
RXDX-101
Categories
UNII
L5ORF0AN1I
CAS number
1108743-60-7
Weight
Average: 560.65
Monoisotopic: 560.271130685
Chemical Formula
C31H34F2N6O2
InChI Key
HAYYBYPASCDWEQ-UHFFFAOYSA-N
InChI
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
IUPAC Name
N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
SMILES
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=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
3,5-diiodothyropropionic acidThe therapeutic efficacy of 3,5-diiodothyropropionic acid can be decreased when used in combination with Entrectinib.
AbaloparatideThe therapeutic efficacy of Abaloparatide can be decreased when used in combination with Entrectinib.
AcetaminophenThe serum concentration of Acetaminophen can be increased when it is combined with Entrectinib.
BenzylthiouracilThe therapeutic efficacy of Benzylthiouracil can be decreased when used in combination with Entrectinib.
CarbimazoleThe therapeutic efficacy of Carbimazole can be decreased when used in combination with Entrectinib.
DibromotyrosineThe therapeutic efficacy of Dibromotyrosine can be decreased when used in combination with Entrectinib.
FollitropinThe therapeutic efficacy of Follitropin can be decreased when used in combination with Entrectinib.
LevothyroxineThe therapeutic efficacy of Levothyroxine can be decreased when used in combination with Entrectinib.
LiothyronineThe therapeutic efficacy of Liothyronine can be decreased when used in combination with Entrectinib.
LiotrixThe therapeutic efficacy of Liotrix can be decreased when used in combination with Entrectinib.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

    Learn more
  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25141092
PubChem Substance
347828307
ChemSpider
24808589
BindingDB
158154
ChEMBL
CHEMBL1983268
HET
YMX
Wikipedia
Entrectinib
PDB Entries
5fto / 5kvt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentLocally Advanced Solid Tumors / Metastatic Solid Tumors1
1CompletedOtherAdvanced Solid Tumors1
1Not Yet RecruitingTreatmentTumors, Solid1
1RecruitingTreatmentCNS Tumors / Neuroblastomas / Tumors, Solid1
2CompletedTreatmentALK Fusion Protein Expression / BRAF wt Allele / Invasive Skin Melanoma / Melanoma / MET Fusion Gene Positive / NRAS wt Allele / NTRK1 Fusion Positive / NTRK2 Fusion Positive / NTRK3 Fusion Positive / RET Fusion Positive / ROS1 Fusion Positive / Stage III Cutaneous Melanoma AJCC v7 / Stage IIIA Cutaneous Melanoma AJCC v7 / Stage IIIB Cutaneous Melanoma AJCC v7 / Stage IIIC Cutaneous Melanoma AJCC v7 / Stage IV Cutaneous Melanoma AJCC v6 and v71
2RecruitingTreatmentAdult Solid Tumor / Cancer of the Ovary / Cancer, Breast / Cholangiocarcinomas / Colorectal Cancers / Lung Cancer Non-Small Cell Cancer (NSCLC) / Lymphoma, Large-Cell, Anaplastic / Malignant Neoplasm of Pancreas / Melanoma / Neoplasms, Head and Neck / Neuroendocrine Tumors / Primary Brain Tumors / Renal Cell Adenocarcinoma / Salivary Gland Cancers / Sarcomas / Thyroid Papillary Carcinoma1
2, 3RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
Not AvailableNo Longer AvailableNot AvailableCancers With NTRK, ROS1, or ALK Gene Fusions1

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 Solubility0.0089 mg/mLALOGPS
logP5.03ALOGPS
logP5.4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.39ChemAxon
pKa (Strongest Basic)7.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area85.52 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity161.24 m3·mol-1ChemAxon
Polarizability60.41 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Aminobenzoic acids and derivatives / Anthranilamides / Indazoles / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Phenylalkylamines / Fluorobenzenes / Secondary alkylarylamines
show 16 more
Substituents
N-arylpiperazine / Phenylpiperazine / Aminobenzoic acid or derivatives / Anthranilamide / Benzamide / Benzoic acid or derivatives / Benzopyrazole / Indazole / Tertiary aliphatic/aromatic amine / Benzoyl
show 39 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:08 / Updated on June 04, 2019 07:29