CP-724714

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
CP-724714
Accession Number
DB12302
Type
Small Molecule
Groups
Investigational
Description

CP-724,714 has been used in trials studying the treatment of Breast Cancer, Breast Neoplasms, and Neoplasm Metastasis.

Structure
Thumb
Synonyms
Not Available
External IDs
CP-724,714 / CP-724714
Categories
UNII
I05QZ0S4V3
CAS number
537705-08-1
Weight
Average: 469.545
Monoisotopic: 469.211389749
Chemical Formula
C27H27N5O3
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9874913
PubChem Substance
347828568
ChemSpider
8050601
BindingDB
31340
ChEMBL
CHEMBL483321

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Breast1
2TerminatedTreatmentNeoplasms Metastasis / Neoplasms, Breast1

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 Solubility0.00223 mg/mLALOGPS
logP4.49ALOGPS
logP3.77ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.71ChemAxon
pKa (Strongest Basic)5.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.26 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity136.01 m3·mol-1ChemAxon
Polarizability52.1 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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 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
Quinazolinamine / Diaryl ether / Styrene / Aniline or substituted anilines / Phenol ether / Phenoxy compound / Aminopyrimidine / Toluene / Methylpyridine / Pyrimidine
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:52 / Updated on June 04, 2019 07:35