Buparlisib

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
Buparlisib
Accession Number
DB11666
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
BKM-120 / BKM-120NX / NVP-BKM-120
Product Ingredients
IngredientUNIICASInChI Key
Buparlisib Hydrochloride194LK4P5K11312445-63-8DGPLYAXBXJXEID-UHFFFAOYSA-N
Categories
UNII
0ZM2Z182GD
CAS number
944396-07-0
Weight
Average: 410.3935
Monoisotopic: 410.167808561
Chemical Formula
C18H21F3N6O2
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)-1,2-dihydropyridin-2-imine
SMILES
FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1

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
16654980
PubChem Substance
347828035
ChemSpider
17588300
BindingDB
50380363
ChEBI
71954
ChEMBL
CHEMBL2017974
HET
SD5
Wikipedia
Phosphoinositide_3-kinase_inhibitor
PDB Entries
3sd5 / 5m7e

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0CompletedTreatmentRecurrent Adult Diffuse Large Cell Lymphoma / Recurrent Grade 3 Follicular Lymphoma / Recurrent Mantle Cell Lymphoma / Refractory Mantle Cell Lymphoma / Transformed Recurrent Non-Hodgkin Lymphoma1
1Active Not RecruitingTreatmentCancer of Nasopharynx / Carcinoma of Larynx / Carcinoma, Squamous Cell of Head and Neck / Early Invasive Cervical Squamous Cell Carcinoma / HPV Positive Oropharyngeal Squamous Cell Carcinoma / Hypopharyngeal Cancer1
1Active Not RecruitingTreatmentChronic Lymphocytic Leukemia (CLL) - Refractory / Chronic, recurrent Lymphocytic Leukemia / Recurrent Small Lymphocytic Lymphoma / Refractory Small Lymphocytic Lymphoma1
1Active Not RecruitingTreatmentFollicular Lymphoma (FL) / Lymphoma, Large B-Cell, Diffuse (DLBCL) / Malignant Lymphomas / Mantle Cell Lymphoma (MCL)1
1CompletedBasic ScienceImpaired Renal Function1
1CompletedOtherAdvanced or Metastatic Breast Cancer1
1CompletedTreatmentAdvanced Solid Tumors / Metastatic Colorectal Cancers / Pancreatic Cancer Metastatic1
1CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
1CompletedTreatmentLung Cancers / Tumors, Solid1
1CompletedTreatmentNon-Small Cell Lung Cancer Recurrent / Stage IV Non-Small Cell Lung Cancer1
1CompletedTreatmentPI3K Pathway Inhibition / Pre-menopausal Breast Cancer1
1CompletedTreatmentRecurrent Glioblastoma Multiforme / Recurrent Glioblastoma Multiforme (rGBM)1
1CompletedTreatmentTumors, Solid1
1TerminatedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Non-Small Cell Lunch Cancer1
1TerminatedTreatmentSquamous Non-Small Cell Lung Cancer1
1WithdrawnTreatmentAdult Solid Neoplasm / Recurrent Non-Small Cell Lung Carcinoma / Stage IIIA Non-Small Cell Lung Cancer / Stage IIIb Non-small Cell Lung Cancer / Stage IV Non-Small Cell Lung Cancer1
1, 2Active Not RecruitingTreatmentGlioblastoma Multiforme (GBM)1
1, 2TerminatedTreatmentC-MET Inhibitor; PI3K Inhibitor, PTEN Mutations, Homozygous Del. of PTEN or PTEN Neg. by IHC, c-Met Ampli. by FISH, INC280, BKM120, Buparlisib; Recurrent GBM1
2Active Not RecruitingTreatmentCancer, Breast / Metastatic Brain Tumors / Metastatic Breast Cancer (MBC) / Triple Negative Breast Cancer (TNBC)1
2Active Not RecruitingTreatmentChronic Lymphocytic Leukaemia (CLL)1
2Active Not RecruitingTreatmentMetastatic (Spread to Other Areas of the Body) / Prostate Cancer1
2Active Not RecruitingTreatmentMetastatic Transitional Cell Carcinoma of the Urothelium1
2CompletedTreatmentAdvanced Endometrial Cancer1
2CompletedTreatmentCancer, Breast3
2CompletedTreatmentDiffuse Large B-cell Lymphoma, Mantle Cell Lymphoma, Follicular Lymphoma1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)2
2CompletedTreatmentMalignant Lymphomas / Primary Central Nervous System Lymphoma (PCNSL) / Recurrent/Refractory Secondary Central Nervous System Lymphoma1
2CompletedTreatmentNeoplasms Metastasis / Neoplasms, Head and Neck / Progressive Disease / Recurrent Disease1
2RecruitingTreatmentMalignant Melanoma / Metastases1
2TerminatedTreatmentBasal Cell Carcinoma (BCC) / Basal Cell Carcinoma (BCC) of the Skin / Basal Cell Carcinoma of the Skin / Basal Cell Nevus Syndrome / Nevoid Basal Cell Carcinoma (BCC) Syndrome / Nevoid Basal Cell Carcinoma Syndrome / Recurrent Skin Cancer / Skin Neoplasms1
2TerminatedTreatmentHead and Neck Squamous Cell Carcinoma (HNSCC) / Platinum Pre-treated Recurrent or Metastatic Head and Neck Squamous Cell Carcinoma1
2Unknown StatusTreatmentHead Neck Cancer Squamous Cell Metastatic / Head Neck Cancer Squamous Cell Recurrent1
2WithdrawnTreatmentAdvanced Prostate Cancer1
2, 3CompletedTreatmentCancer, 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 Solubility0.0916 mg/mLALOGPS
logP2.13ALOGPS
logP1.78ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity113.67 m3·mol-1ChemAxon
Polarizability38.92 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/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 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
Pyridinylpyrimidine / Dialkylarylamine / Aminopyridine / Aminopyrimidine / Morpholine / Oxazinane / Pyridine / Imidolactam / Heteroaromatic compound / Dialkyl ether
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, aminopyrimidine, ring assembly, morpholines, aminopyridine (CHEBI:71954)

Drug created on October 20, 2016 14:38 / Updated on June 04, 2019 07:25