Tanzisertib

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
Tanzisertib
Accession Number
DB11798
Type
Small Molecule
Groups
Investigational
Description

Tanzisertib has been used in trials studying the treatment of Fibrosis, Discoid Lupus, Pulmonary Fibrosis, Interstitial Lung Disease, and Lung Diseases, Interstitial, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
CC-930 / JNK 930 / JNK-930
Categories
UNII
M5O06306UO
CAS number
899805-25-5
Weight
Average: 448.4415
Monoisotopic: 448.183458625
Chemical Formula
C21H23F3N6O2
InChI Key
IBGLGMOPHJQDJB-IHRRRGAJSA-N
InChI
InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
IUPAC Name
(1r,4r)-4-({9-[(3S)-oxolan-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexan-1-ol
SMILES
[H][C@@]1(CCOC1)N1C(NC2=C(F)C=C(F)C=C2F)=NC2=CN=C(N[C@@]3([H])CC[C@]([H])(O)CC3)N=C12

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
11597537
PubChem Substance
347828147
ChemSpider
28492361
BindingDB
50364378
ChEMBL
CHEMBL1950289
HET
KBI
PDB Entries
3tti

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentDiscoid Lupus1
2TerminatedTreatmentFibrosis / Idiopathic Pulmonary Fibrosis (IPF) / Interstitial Lung Disease (ILD) / Lung Diseases, Interstitial / Pulmonary Fibrosis1

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 Solubility0.0557 mg/mLALOGPS
logP3.77ALOGPS
logP2.94ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)4.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.12 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.52 m3·mol-1ChemAxon
Polarizability44.11 Å3ChemAxon
Number of Rings5ChemAxon
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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purines and purine derivatives
Alternative Parents
Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Fluorobenzenes / Cyclohexanols / Aminoimidazoles / N-substituted imidazoles / Aryl fluorides / Tetrahydrofurans / Heteroaromatic compounds
show 7 more
Substituents
Purine / Aniline or substituted anilines / Aminopyrimidine / Cyclohexanol / Fluorobenzene / Halobenzene / Secondary aliphatic/aromatic amine / Aminoimidazole / Aryl fluoride / Aryl halide
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:49 / Updated on June 04, 2019 07:27