Pyrotinib
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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
- Weight
- Average: 583.09
Monoisotopic: 582.2146166 - Chemical Formula
- C32H31ClN6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 52083721
- BindingDB
- 139991
- ChEMBL
- CHEMBL3647420
- ZINC
- ZINC000068250550
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Active Not Recruiting Treatment Breast Cancer 1 3 Active Not Recruiting Treatment HER2 Exon 20 Mutation / Non-squamous Non-small-cell Lung Cancer (NSQ NSCLC) 1 3 Active Not Recruiting Treatment HER2/Neu-positive Breast Cancer 1 3 Active Not Recruiting Treatment Metastatic Breast Cancer 1 3 Active Not Recruiting Treatment Metastatic Breast Cancer With HER2 Positive 1 3 Not Yet Recruiting Treatment Breast Cancer 3 3 Not Yet Recruiting Treatment HER2 Low Breast Carcinoma / Hormone Receptor Positive Breast Carcinoma / Hormone-receptor-positive Breast Cancer / Invasive Breast Cancer / Stage I Breast Cancer 1 3 Recruiting Treatment Breast Cancer 1 3 Recruiting Treatment HER2-Positive, Unresectable and/or Metastatic Breast Cancer Subjects Previously Treated With Trastuzumab and Taxane 1 3 Recruiting Treatment HER2/Neu-positive Breast Cancer 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
Property Value Source Water Solubility 0.00589 mg/mL ALOGPS logP 5.1 ALOGPS logP 4.93 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) 8.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.4 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 164.5 m3·mol-1 Chemaxon Polarizability 60.8 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Drug created at May 20, 2019 14:40 / Updated at June 12, 2020 16:53