NAV

Taselisib

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

Identification

Generic Name
Taselisib
DrugBank Accession Number
DB12108
Background

Taselisib has been used in trials studying the treatment and basic science of LYMPHOMA, Breast Cancer, Ovarian Cancer, Solid Neoplasm, and HER2/Neu Negative, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 460.542
Monoisotopic: 460.233522174
Chemical Formula
C24H28N8O2
Synonyms
  • Taselisib
External IDs
  • GDC-0032
  • RG-7604
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Taselisib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Taselisib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Taselisib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Taselisib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Taselisib is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Alkyl aryl ethers
Alternative Parents
N-substituted imidazoles / Benzenoids / Triazoles / Pyrazoles / Heteroaromatic compounds / Primary carboxylic acid amides / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
1,2,4-triazole / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
L08J2O299M
CAS number
1282512-48-4
InChI Key
BEUQXVWXFDOSAQ-UHFFFAOYSA-N
InChI
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
IUPAC Name
2-methyl-2-(4-{4-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-12-yl}-1H-pyrazol-1-yl)propanamide
SMILES
CC(C)N1N=C(C)N=C1C1=CN2CCOC3=CC(=CC=C3C2=N1)C1=CN(N=C1)C(C)(C)C(N)=O

References

General References
Not Available
PubChem Compound
51001932
PubChem Substance
347828409
ChemSpider
29315044
BindingDB
50434806
ChEMBL
CHEMBL2387080
ZINC
ZINC000068267049
PharmGKB
PA166163227
PDBe Ligand
799
Wikipedia
Taselisib
PDB Entries
5t8f / 8exl

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentBreast Cancer1
2Active Not RecruitingScreeningAdvanced Malignant Solid Tumor / Bladder Carcinoma / Breast Carcinoma / Carcinoma of the Head and Neck / Carcinoma of the Skin / Cervical Carcinoma / Colon Carcinoma / Colorectal Carcinoma (CRC) / Endometrial Carcinoma / Esophageal Carcinoma / Gastric Carcinoma / Glioma / Liver and Intrahepatic Bile Duct Carcinoma / Lung Carcinoma / Lymphoma / Malignant Uterine Neoplasm / Melanoma / Multiple Myeloma (MM) / Ovarian Carcinoma / Pancreatic Carcinoma / Prostate Carcinoma / Rectal Carcinoma / Recurrent Bladder Carcinoma / Recurrent Breast Carcinoma / Recurrent Cervical Carcinoma / Recurrent Colon Carcinoma / Recurrent Colorectal Carcinoma / Recurrent Esophageal Carcinoma / Recurrent Gastric Carcinoma / Recurrent Gliomas / Recurrent Head and Neck Carcinoma / Recurrent Liver Carcinoma / Recurrent Lung Carcinoma / Recurrent Lymphoma / Recurrent Malignant Solid Neoplasm / Recurrent Melanoma / Recurrent multiple myeloma / Recurrent Ovarian Carcinoma / Recurrent Pancreatic Carcinoma / Recurrent Prostate Carcinoma / Recurrent Rectal Carcinoma / Recurrent Skin Carcinoma / Recurrent Thyroid Gland Carcinoma / Recurrent Uterine Corpus Cancer / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Multiple Myeloma / Renal Carcinoma / Thyroid Gland Carcinoma / Uterine Corpus Cancer1
2Active Not RecruitingTreatmentAdvanced Lymphomas / Advanced Malignant Solid Tumor / Hematopoietic and Lymphoid System Neoplasm / Refractory Lymphomas / Refractory Malignant Solid Neoplasm / Refractory Multiple Myeloma1
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentRecurrent Squamous Cell Lung Carcinoma / Stage IV Squamous Cell Lung Carcinoma1

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 Solubility0.267 mg/mLALOGPS
logP3.19ALOGPS
logP2.67Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.69Chemaxon
pKa (Strongest Basic)3.89Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area118.67 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity171.26 m3·mol-1Chemaxon
Polarizability51.73 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-004i-0009400000-4c75acec0933957a7b85
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0009300000-c58a0ba76ac50c6ad962
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0024900000-d35246e23004cc5861d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0039200000-b7cc0e88e645105f47ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0047900000-ba1b90542e5e2c14b12a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1009100000-62da233967163faf9b8f
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]-244.2573912
predicted
DarkChem Lite v0.1.0
[M-H]-206.41655
predicted
DeepCCS 1.0 (2019)
[M+H]+244.2081912
predicted
DarkChem Lite v0.1.0
[M+H]+208.81212
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.8989912
predicted
DarkChem Lite v0.1.0
[M+Na]+215.02026
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:22 / Updated at February 21, 2021 18:53