NAV

TAK-593

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

Identification

Generic Name
TAK-593
DrugBank Accession Number
DB13093
Background

TAK-593 has been used in trials studying the treatment of Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 445.483
Monoisotopic: 445.186237629
Chemical Formula
C23H23N7O3
Synonyms
Not Available
External IDs
  • TAK 593
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Diarylethers / 2-heteroaryl carboxamides / N-arylamides / Phenol ethers / Phenoxy compounds / Pyrazole-5-carboxamides / Toluenes / N-substituted imidazoles / Imidolactams / Cyclopropanecarboxylic acids and derivatives
show 7 more
Substituents
2-heteroaryl carboxamide / Aromatic anilide / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclopropanecarboxylic acid or derivatives / Diaryl ether
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
H3I42X8XX7
CAS number
1005780-62-0
InChI Key
DZFZXPPHBWCXPQ-UHFFFAOYSA-N
InChI
InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
IUPAC Name
N-[5-({2-cyclopropaneamidoimidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
SMILES
CN1N=C(C)C=C1C(=O)NC1=CC(OC2=NN3C=C(NC(=O)C4CC4)N=C3C=C2)=CC=C1C

References

General References
Not Available
PubChem Compound
24767976
PubChem Substance
347829217
ChemSpider
28669643
BindingDB
50399537
ChEMBL
CHEMBL2180604
ZINC
ZINC000095579919

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSolid Tumors1

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 Solubility0.0232 mg/mLALOGPS
logP3.3ALOGPS
logP3.44Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.53Chemaxon
pKa (Strongest Basic)2.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.44 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity146.85 m3·mol-1Chemaxon
Polarizability47.56 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0002-0300900000-03318c59d37678c7c5d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000300000-319cf3bbdfeaca1bf989
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-1004900000-37afe2a109c319e7ffba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9022800000-914024a0e2cffbed2238
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-3096700000-355fa695401b9c7a8866
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066v-9504200000-465ef419001f8be6e843
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]-199.14961
predicted
DeepCCS 1.0 (2019)
[M+H]+201.5187
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.60075
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:58 / Updated at June 12, 2020 16:53