This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CP-724714
- DrugBank Accession Number
- DB12302
- Background
CP-724,714 has been used in trials studying the treatment of Breast Cancer, Breast Neoplasms, and Neoplasm Metastasis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for CP-724714 (DB12302)
- Weight
- Average: 469.545
Monoisotopic: 469.211389749 - Chemical Formula
- C27H27N5O3
- Synonyms
- Not Available
- External IDs
- CP-724,714
- CP-724714
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Diarylethers / Styrenes / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Toluenes / Aminopyrimidines and derivatives / Methylpyridines / Imidolactams / Heteroaromatic compounds show 7 more
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I05QZ0S4V3
- CAS number
- 537705-08-1
- InChI Key
- LLVZBTWPGQVVLW-SNAWJCMRSA-N
- InChI
- InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
- IUPAC Name
- 2-methoxy-N-[(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl]acetamide
- SMILES
- COCC(=O)NC\C=C\C1=CC=C2N=CN=C(NC3=CC=C(OC4=CC=C(C)N=C4)C(C)=C3)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9874913
- PubChem Substance
- 347828568
- ChemSpider
- 8050601
- BindingDB
- 31340
- ChEMBL
- CHEMBL483321
- ZINC
- ZINC000003817105
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Breast Neoplasms / Metastatic Cancer 1 1 Completed Treatment 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 0.00223 mg/mL ALOGPS logP 4.49 ALOGPS logP 3.77 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 14.71 Chemaxon pKa (Strongest Basic) 5.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.26 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 136.01 m3·mol-1 Chemaxon Polarizability 52.1 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:52 / Updated at June 12, 2020 16:53