Pyrotinib

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

Identification

Generic Name
Pyrotinib
DrugBank Accession Number
DB14993
Background

Pyrotinib is under investigation in clinical trial NCT03756064 (Neoadjuvant Study of Pyrotinib in Patients With HER2 Positive Breast Cancer).

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 583.09
Monoisotopic: 582.2146166
Chemical Formula
C32H31ClN6O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Aminoquinolines and derivatives
Direct Parent
4-aminoquinolines
Alternative Parents
Aminophenyl ethers / Aniline and substituted anilines / N-arylamides / Phenoxy compounds / Alkyl aryl ethers / Chlorobenzenes / Aminopyridines and derivatives / Aryl chlorides / N-alkylpyrrolidines / Primary aromatic amines
show 11 more
Substituents
4-aminoquinoline / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyridine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
CJN36EQM0H
CAS number
1269662-73-8
InChI Key
SADXACCFNXBCFY-IYNHSRRRSA-N
InChI
InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1
IUPAC Name
(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
SMILES
CCOC1=C(NC(=O)\C=C\[C@H]2CCCN2C)C=C2C(=C1)N=CC(C#N)=C2NC1=CC=C(OCC2=NC=CC=C2)C(Cl)=C1

References

General References
Not Available
ChemSpider
52083721
BindingDB
139991
ChEMBL
CHEMBL3647420
ZINC
ZINC000068250550

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentBreast Cancer1
3Active Not RecruitingTreatmentHER2/Neu-positive Breast Cancer1
3Active Not RecruitingTreatmentMetastatic Breast Cancer With HER2 Positive1
3Not Yet RecruitingTreatmentBreast Cancer2
3Not Yet RecruitingTreatmentLocally Advanced Breast Cancer (LABC)1
3RecruitingTreatmentBreast Cancer1
3RecruitingTreatmentHER2 Exon 20 Mutation / Non-squamous Non-small-cell Lung Cancer (NSQ NSCLC)1
3RecruitingTreatmentMetastatic Breast Cancer1
3Unknown StatusTreatmentMetastatic Breast Cancer With HER2 Positive1
2Active Not RecruitingTreatmentMetastatic Breast Cancer With HER2 Positive1

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 Solubility0.00589 mg/mLALOGPS
logP5.1ALOGPS
logP4.93ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.4 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity164.5 m3·mol-1ChemAxon
Polarizability60.8 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Drug created on May 20, 2019 14:40 / Updated on June 12, 2020 16:53