NAV

Barasertib

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

Identification

Generic Name
Barasertib
DrugBank Accession Number
DB11747
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 587.549
Monoisotopic: 587.205746907
Chemical Formula
C26H31FN7O6P
Synonyms
  • Barasertib
External IDs
  • AZD 1152
  • AZD-1152
  • AZD1152
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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
Alkyl aryl ether / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Anilide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
16XC2U7W8N
CAS number
722543-31-9
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

References

General References
Not Available
PubChem Compound
11497983
PubChem Substance
347828104
ChemSpider
9672789
BindingDB
50241089
ChEMBL
CHEMBL415049
ZINC
ZINC000043129461

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedTreatmentAcute Myeloid Leukemia1
1CompletedTreatmentAcute Myeloid Leukemia3
1CompletedTreatmentMyeloid Leukemias1
1CompletedTreatmentTumor1
1TerminatedTreatmentAcute Myeloid Leukemia1

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/MSsplash10-000i-0001190000-b10440f0009bbc37b4f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100060000-d9144cd611a136ea586a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007c-1000890000-32878f83947a8ced9bad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9120010000-71192a939c25f5f652ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-4219300000-a5508bb912714a47d17d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100010000-d32ecf59f78d109268b3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.28392
predicted
DeepCCS 1.0 (2019)
[M+H]+218.67949
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.83363
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:44 / Updated at February 21, 2021 18:53