Sapanisertib

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

Identification

Generic Name
Sapanisertib
DrugBank Accession Number
DB11836
Background

Sapanisertib has been used in trials studying the treatment of HCC, Solid Tumor, Gliosarcoma, Liver Cancer, and Glioblastoma, among others.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 309.333
Monoisotopic: 309.133808131
Chemical Formula
C15H15N7O
Synonyms
  • Sapanisertib
External IDs
  • INK128
  • MLN0128
  • TAK-228

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
Sapanisertib Diphosphate6AXE5IZ00D1422006-45-8QSGFPHZWXWVYBU-UHFFFAOYSA-N
Sapanisertib Hydrochloride9T2Z08R92D1422006-46-9BIIIFXZHOONGOL-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxazoles
Sub Class
Not Available
Direct Parent
Benzoxazoles
Alternative Parents
Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Oxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines
show 3 more
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzoxazole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JGH0DF1U03
CAS number
1224844-38-5
InChI Key
GYLDXIAOMVERTK-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
IUPAC Name
5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILES
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1

References

General References
Not Available
Human Metabolome Database
HMDB0244472
PubChem Compound
45375953
PubChem Substance
347828181
ChemSpider
28189069
BindingDB
315477
RxNav
2395271
ChEBI
91450
ChEMBL
CHEMBL3545097
ZINC
ZINC000073069271
PDBe Ligand
FE5
Wikipedia
Sapanisertib
PDB Entries
6gvf

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingScreeningAdvanced Lymphomas / Advanced 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 / Hematopoietic and Lymphoid System Neoplasm / 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 RecruitingTreatmentB Acute Lymphoblastic Leukemia With t(9;22)(q34.1;q11.2); BCR-ABL1 / B Acute Lymphoblastic Leukemia, Philadelphia Chromosome Negative / B-cell Acute Lymphoblastic Leukemia / Recurrent Adult Acute Lymphoblastic Leukemia (ALL) / Refractory Adult Acute Lymphoblastic Leukemia / T-cell Acute Lymphoblastic Leukemia1
2Active Not RecruitingTreatmentFallopian Tube Cancer / Fallopian Tube Neoplasms / Ovarian Cancer / Ovarian Carcinosarcoma / Ovarian Clear Cell Adenocarcinoma / Ovarian Endometrioid Adenocarcinoma / Ovarian Neoplasms / Primary Peritoneal Carcinoma / Primary Peritoneal Serous Adenocarcinoma / Serous Adenocarcinoma of Ovary1
2Active Not RecruitingTreatmentLocally Advanced Bladder Urothelial Carcinoma / Metastatic Transitional Cell Carcinoma / Metastatic Urothelial Carcinoma (UC) / Recurrent Bladder Carcinoma / Stage III Bladder Urothelial Carcinoma AJCC v6 and v7 / Stage IV Bladder Urothelial Carcinoma AJCC v71
2Active Not RecruitingTreatmentRenal Cell Carcinoma (RCC)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 Solubility0.23 mg/mLALOGPS
logP1.97ALOGPS
logP1.64Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.86Chemaxon
pKa (Strongest Basic)4.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area121.67 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity97.69 m3·mol-1Chemaxon
Polarizability32.67 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00lf-2090000000-02fb69e4d0cb0177a4c4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-e4a1ce1cb87c4daee413
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0049000000-4cf7797d8dfb5e4a266b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0098000000-56d49e416120c8ef1a1e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0049000000-b39ec2401f01f7dbb388
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-efbba12731c674d71996
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-6deb97bb0bf3605b7c96
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]-170.38931
predicted
DeepCCS 1.0 (2019)
[M+H]+172.7473
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.65022
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:52 / Updated at December 01, 2022 11:27