NAV

4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium

Identification

Generic Name
4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
DrugBank Accession Number
DB07489
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 348.802
Monoisotopic: 348.037363623
Chemical Formula
C16H12ClFN3OS
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
TargetActionsOrganism
UCasein kinase I isoform gamma-3Not AvailableHumans
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
2,4,5-trisubstituted thiazoles / Aniline and substituted anilines / Benzoyl derivatives / Chlorobenzenes / Fluorobenzenes / 2-amino-1,3-thiazoles / Aryl chlorides / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds
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Substituents
1,3-thiazol-2-amine / 1,3-thiazolamine / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Aryl-phenylketone
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, 1,3-thiazole, monochlorobenzenes (CHEBI:47267)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WWGPTHOMFHDEEC-UHFFFAOYSA-O
InChI
InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
IUPAC Name
4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
SMILES
[H]N([H])C1=C(SC(N([H])C2=CC(Cl)=CC=C2)=[N+]1[H])C(=O)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
10062702
PubChem Substance
99443960
ChemSpider
8238249
PDBe Ligand
BRQ
PDB Entries
2izs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000674 mg/mLALOGPS
logP1.87ALOGPS
logP5.51Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.12Chemaxon
pKa (Strongest Basic)1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.5 m3·mol-1Chemaxon
Polarizability34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8498
Blood Brain Barrier+0.9333
Caco-2 permeable-0.5625
P-glycoprotein substrateNon-substrate0.7945
P-glycoprotein inhibitor INon-inhibitor0.8226
P-glycoprotein inhibitor IINon-inhibitor0.7351
Renal organic cation transporterNon-inhibitor0.8251
CYP450 2C9 substrateNon-substrate0.7569
CYP450 2D6 substrateNon-substrate0.8688
CYP450 3A4 substrateNon-substrate0.7116
CYP450 1A2 substrateInhibitor0.8204
CYP450 2C9 inhibitorInhibitor0.5185
CYP450 2D6 inhibitorNon-inhibitor0.7952
CYP450 2C19 inhibitorInhibitor0.6875
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.823
Ames testNon AMES toxic0.5405
CarcinogenicityNon-carcinogens0.8416
BiodegradationNot ready biodegradable0.9907
Rat acute toxicity2.8346 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9718
hERG inhibition (predictor II)Non-inhibitor0.7233
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-3912000000-b55338d5b7d613864f75
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]-175.39532
predicted
DeepCCS 1.0 (2019)
[M+H]+177.75331
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.81328
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Casein kinase I isoform gamma-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
Gene Name
CSNK1G3
Uniprot ID
Q9Y6M4
Uniprot Name
Casein kinase I isoform gamma-3
Molecular Weight
51388.15 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:22 / Updated at June 12, 2020 16:52