{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE

Identification

Name
{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
Accession Number
DB07488
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 355.411
Monoisotopic: 355.099062115
Chemical Formula
C18H17N3O3S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase I isoform gamma-3Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
399618
PubChem Substance
99443959
ChemSpider
354219
BindingDB
69812
ChEMBL
CHEMBL563377
HET
BRK
PDB Entries
2izr

Clinical Trials

Clinical Trials
Not Available

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)10.84ChemAxon
pKa (Strongest Basic)3.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.94 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.57 m3·mol-1ChemAxon
Polarizability38.31 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aryl-phenylketone / Methoxyaniline / Phenoxy compound / Anisole / Benzoyl / Phenol ether / Methoxybenzene / Alkyl aryl ether / 1,3-thiazolamine / Monocyclic benzene moiety
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole (CHEBI:41225)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:22 / Updated on December 01, 2017 15:51