NAV

{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone

Identification

Generic Name
{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone
DrugBank Accession Number
DB07488
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 355.411
Monoisotopic: 355.099062115
Chemical Formula
C18H17N3O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Aminothiazoles / Vinylogous amides / Heteroaromatic compounds / Isothioureas
show 5 more
Substituents
1,3-thiazolamine / Alkyl aryl ether / Amine / Anisole / Aromatic heteromonocyclic compound / Aryl-phenylketone / Azacycle / Azole / Benzenoid / Benzoyl
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole (CHEBI:41225)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
727685-49-6
InChI Key
XQKUGFIWKSKCDL-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)
IUPAC Name
(2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine
SMILES
COC1=CC=C(C=C1)\N=C1\NC(N)=C(S1)C(=O)C1=CC=C(OC)C=C1

References

General References
Not Available
PubChem Compound
399618
PubChem Substance
99443959
ChemSpider
354219
BindingDB
69812
ChEMBL
CHEMBL563377
ZINC
ZINC000001432663
PDBe Ligand
BRK
PDB Entries
2izr

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 Solubility0.0485 mg/mLALOGPS
logP2.5ALOGPS
logP3.18Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.49Chemaxon
pKa (Strongest Basic)3.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.94 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity110.57 m3·mol-1Chemaxon
Polarizability38.3 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9831
Blood Brain Barrier+0.7424
Caco-2 permeable-0.5491
P-glycoprotein substrateNon-substrate0.6462
P-glycoprotein inhibitor INon-inhibitor0.8018
P-glycoprotein inhibitor IINon-inhibitor0.7567
Renal organic cation transporterNon-inhibitor0.7231
CYP450 2C9 substrateNon-substrate0.6982
CYP450 2D6 substrateNon-substrate0.8264
CYP450 3A4 substrateNon-substrate0.6207
CYP450 1A2 substrateInhibitor0.673
CYP450 2C9 inhibitorInhibitor0.6096
CYP450 2D6 inhibitorNon-inhibitor0.8748
CYP450 2C19 inhibitorInhibitor0.8132
CYP450 3A4 inhibitorInhibitor0.5592
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7297
Ames testAMES toxic0.6552
CarcinogenicityNon-carcinogens0.8763
BiodegradationNot ready biodegradable0.9932
Rat acute toxicity2.3737 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.7824
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-3c7536e4e8893e77944c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-1789000000-93fb7880d4933c99a2ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0139000000-f1754dcd2792f989d1c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-5964000000-efd9301faadd0d207a67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-009w-6930000000-06b4bdc681164217417c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-7971000000-5e8f7845cc70aa31ddf4
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]-189.26706
predicted
DeepCCS 1.0 (2019)
[M+H]+191.62506
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.58012
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