NAV

Buparlisib

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

Identification

Generic Name
Buparlisib
DrugBank Accession Number
DB11666
Background

Buparlisib has been used in trials studying the treatment and basic science of Lymphoma, Metastases, Lung Cancer, Solid Tumors, and Breast Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 410.3935
Monoisotopic: 410.167808561
Chemical Formula
C18H21F3N6O2
Synonyms
  • Buparlisib
  • Buparlisibum
External IDs
  • BKM 120
  • BKM-120
  • BKM-120NX
  • NVP-BKM-120
  • NVP-BKM120
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Buparlisib hydrochloride194LK4P5K11312445-63-8DGPLYAXBXJXEID-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyridinylpyrimidines
Alternative Parents
Dialkylarylamines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Morpholines / Imidolactams / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines
show 4 more
Substituents
Alkyl fluoride / Alkyl halide / Amine / Aminopyridine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Dialkyl ether / Dialkylarylamine / Ether
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, aminopyrimidine, ring assembly, morpholines, aminopyridine (CHEBI:71954)
Affected organisms
Not Available

Chemical Identifiers

UNII
0ZM2Z182GD
CAS number
944396-07-0
InChI Key
CWHUFRVAEUJCEF-UHFFFAOYSA-N
InChI
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
IUPAC Name
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILES
NC1=CC(=C(C=N1)C1=NC(=NC(=C1)N1CCOCC1)N1CCOCC1)C(F)(F)F

References

General References
Not Available
PubChem Compound
16654980
PubChem Substance
347828035
ChemSpider
17588300
BindingDB
50380363
ChEBI
71954
ChEMBL
CHEMBL2017974
ZINC
ZINC000043154039
PDBe Ligand
SD5
Wikipedia
Phosphoinositide_3-kinase_inhibitor
PDB Entries
3sd5 / 5m7e / 7r26

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentHead And Neck Cancer1
3CompletedTreatmentBreast Cancer1
3TerminatedTreatmentMetastatic Breast Cancer1
2CompletedTreatmentAdvanced Endometrial Cancer1
2CompletedTreatmentBrain Metastases / Breast Cancer / Metastatic Breast Cancer1

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 Solubility0.81 mg/mLALOGPS
logP2.44ALOGPS
logP2.56Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)5.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.63 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity103.58 m3·mol-1Chemaxon
Polarizability39.25 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-03di-0002900000-d31e7c0ab91318257847
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-0271fae5fb9f0f6a1f26
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0005900000-d6cb0e66a29120769d19
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0004900000-5a88199e3e7734077e92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-b600510796bfb3cfc300
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-0039000000-133ccd90557db666edef
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.7951
predicted
DeepCCS 1.0 (2019)
[M+H]+189.15312
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.89839
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at February 21, 2021 18:53