{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone
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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
- Weight
- Average: 355.411
Monoisotopic: 355.099062115 - Chemical Formula
- C18H17N3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase I isoform gamma-3 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 399618
- PubChem Substance
- 99443959
- ChemSpider
- 354219
- BindingDB
- 69812
- ChEMBL
- CHEMBL563377
- ZINC
- ZINC000001432663
- PDBe Ligand
- BRK
- PDB Entries
- 2izr
Clinical Trials
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
Property Value Source Water Solubility 0.0485 mg/mL ALOGPS logP 2.5 ALOGPS logP 3.18 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.49 Chemaxon pKa (Strongest Basic) 3.77 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.94 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 110.57 m3·mol-1 Chemaxon Polarizability 38.3 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9831 Blood Brain Barrier + 0.7424 Caco-2 permeable - 0.5491 P-glycoprotein substrate Non-substrate 0.6462 P-glycoprotein inhibitor I Non-inhibitor 0.8018 P-glycoprotein inhibitor II Non-inhibitor 0.7567 Renal organic cation transporter Non-inhibitor 0.7231 CYP450 2C9 substrate Non-substrate 0.6982 CYP450 2D6 substrate Non-substrate 0.8264 CYP450 3A4 substrate Non-substrate 0.6207 CYP450 1A2 substrate Inhibitor 0.673 CYP450 2C9 inhibitor Inhibitor 0.6096 CYP450 2D6 inhibitor Non-inhibitor 0.8748 CYP450 2C19 inhibitor Inhibitor 0.8132 CYP450 3A4 inhibitor Inhibitor 0.5592 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7297 Ames test AMES toxic 0.6552 Carcinogenicity Non-carcinogens 0.8763 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.3737 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9888 hERG inhibition (predictor II) Non-inhibitor 0.7824
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-3c7536e4e8893e77944c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-1789000000-93fb7880d4933c99a2ac Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0139000000-f1754dcd2792f989d1c9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-5964000000-efd9301faadd0d207a67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-009w-6930000000-06b4bdc681164217417c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-7971000000-5e8f7845cc70aa31ddf4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.26706 predictedDeepCCS 1.0 (2019) [M+H]+ 191.62506 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.58012 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein 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
- 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