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Identification
Name{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
Accession NumberDB07488
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 355.411
Monoisotopic: 355.099062115
Chemical FormulaC18H17N3O3S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Methoxyaniline
  • Acetophenone
  • Methoxybenzene
  • Aryl ketone
  • Thiazolecarboxylic acid or derivatives
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Primary aromatic amine
  • Heteroaromatic compound
  • Vinylogous amide
  • Thiazole
  • Azole
  • Ketone
  • Isothiourea
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 proteins. Participates in Wnt signaling. Regulates fast synaptic transmission mediated by glutamate (By similarity).
Gene Name:
CSNK1G3
Uniprot ID:
Q9Y6M4
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 ]
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Drug created on September 15, 2010 15:22 / Updated on September 16, 2013 18:06