Barasertib

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
Barasertib
Accession Number
DB11747
Type
Small Molecule
Groups
Investigational
Description

Barasertib has been used in trials studying the treatment of Tumors, Lymphoma, Solid Tumors, Solid Tumours, and Myeloid Leukemia, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
AZD 1152 / AZD-1152 / AZD1152
Categories
UNII
16XC2U7W8N
CAS number
722543-31-9
Weight
Average: 587.549
Monoisotopic: 587.205746907
Chemical Formula
C26H31FN7O6P
InChI Key
GBJVVSCPOBPEIT-UHFFFAOYSA-N
InChI
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
IUPAC Name
(2-{ethyl[3-({4-[(3-{[(3-fluorophenyl)carbamoyl]methyl}-1H-pyrazol-5-yl)amino]quinazolin-7-yl}oxy)propyl]amino}ethoxy)phosphonic acid
SMILES
CCN(CCCOC1=CC=C2C(NC3=CC(CC(=O)NC4=CC=CC(F)=C4)=NN3)=NC=NC2=C1)CCOP(O)(O)=O

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
11497983
PubChem Substance
347828104
ChemSpider
9672789
BindingDB
50241089
ChEMBL
CHEMBL415049

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentTumors1
1CompletedTreatmentLeukemia Acute Myeloid Leukemia (AML)3
1CompletedTreatmentMyeloid Leukemias1
1TerminatedTreatmentTumors, Solid2
1, 2CompletedTreatmentMalignant Lymphomas1
2, 3CompletedTreatmentLeukemia Acute Myeloid Leukemia (AML)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
PropertyValueSource
Water Solubility0.0468 mg/mLALOGPS
logP2.97ALOGPS
logP1.36ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area174.82 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity151.23 m3·mol-1ChemAxon
Polarizability58.54 Å3ChemAxon
Number of Rings4ChemAxon
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 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
Anilides / Phosphoethanolamines / Phenol ethers / N-arylamides / Alkyl aryl ethers / Aminopyrimidines and derivatives / Fluorobenzenes / Monoalkyl phosphates / Aryl fluorides / Imidolactams
show 10 more
Substituents
Quinazolinamine / Anilide / Phenol ether / Phosphoethanolamine / N-arylamide / Alkyl aryl ether / Aminopyrimidine / Fluorobenzene / Halobenzene / Monoalkyl phosphate
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:44 / Updated on June 04, 2019 07:26