NAV

ZSTK-474

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

Identification

Generic Name
ZSTK-474
DrugBank Accession Number
DB12904
Background

ZSTK474 has been used in trials studying the treatment of Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 417.4125
Monoisotopic: 417.172479361
Chemical Formula
C19H21F2N7O2
Synonyms
Not Available
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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
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Dialkylarylamines / 1,3,5-triazine-2,4-diamines / N-substituted imidazoles / Morpholines / Benzenoids / 1,3,5-triazines / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds
show 4 more
Substituents
1,3,5-triazine / 2,4-diamine-s-triazine / Alkyl fluoride / Alkyl halide / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K0068GK39A
CAS number
475110-96-4
InChI Key
HGVNLRPZOWWDKD-UHFFFAOYSA-N
InChI
InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
IUPAC Name
1-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-1,3-benzodiazole
SMILES
FC(F)C1=NC2=CC=CC=C2N1C1=NC(=NC(=N1)N1CCOCC1)N1CCOCC1

References

General References
Not Available
PubChem Compound
11647372
PubChem Substance
347829056
ChemSpider
9822111
BindingDB
50315213
ChEBI
90545
ChEMBL
CHEMBL586702
ZINC
ZINC000001912926
PDBe Ligand
ZS4
PDB Entries
2wxl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.53 mg/mLALOGPS
logP2.56ALOGPS
logP3.38Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area81.43 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity117.85 m3·mol-1Chemaxon
Polarizability40.78 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/MSsplash10-014i-0000900000-ea67abae7f31cf1a45b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009100000-5695d48c3d72916616c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0002900000-bf8a1630444c102c913c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1409600000-ae5a275625851738f498
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0009000000-659911396c421b8db4b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0509000000-53f88d34cf584be8a035
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]-184.67525
predicted
DeepCCS 1.0 (2019)
[M+H]+187.03325
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.76991
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:10 / Updated at June 12, 2020 16:53