NAV

Tanzisertib

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

Identification

Generic Name
Tanzisertib
DrugBank Accession Number
DB11798
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 448.4415
Monoisotopic: 448.183458625
Chemical Formula
C21H23F3N6O2
Synonyms
  • 4-[[9-(3S)-tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl]amino]-trans-cyclohexanol
  • CYCLOHEXANOL, 4-((9-((3S)-TETRAHYDRO-3-FURANYL)-8-((2,4,6-TRIFLUOROPHENYL)AMINO)-9H-PURIN-2-YL)AMINO)-, TRANS-
  • Tanzisertib
  • TRANS-4-((9-((3S)-TETRAHYDROFURAN-3-YL)-8-((2,4,6-TRIFLUOROPHENYL)AMINO)-9H-PURIN-2- YL)AMINO)CYCLOHEXANOL
External IDs
  • CC-930
  • JNK 930
  • JNK-930
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Amine / Aminoimidazole / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M5O06306UO
CAS number
899805-25-5
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

References

General References
Not Available
PubChem Compound
11597537
PubChem Substance
347828147
ChemSpider
28492361
BindingDB
50364378
ChEMBL
CHEMBL1950289
ZINC
ZINC000102930548
PDBe Ligand
KBI
PDB Entries
3tti

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentDiscoid Lupus1
2TerminatedTreatmentFibrosis / Idiopathic Pulmonary Fibrosis (IPF) / Interstitial Lung Disease / 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)13.09Chemaxon
pKa (Strongest Basic)2.88Chemaxon
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/MSsplash10-0002-0000900000-c803a9335ad9e97a7b2e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0002900000-05f8749c68735660b986
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-f8323e4e328926c37ee1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vm-0008900000-84ab686555200c078c3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-1003900000-8bdd5160d7597abf624b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-1259300000-42ea1af647b45a32893b
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]-198.67789
predicted
DeepCCS 1.0 (2019)
[M+H]+201.34692
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.66357
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:49 / Updated at September 12, 2023 18:32