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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
Identification
- Name
- 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
- Accession Number
- DB07194
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide (DB07194)
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 397.494
Monoisotopic: 397.157245695 - Chemical Formula
- C20H23N5O2S
- InChI Key
- PEGXADGTBNRSGV-ZDUSSCGKSA-N
- InChI
- InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
- IUPAC Name
- 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
- SMILES
- [H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase SYK 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113172
- PubChem Substance
- 99443665
- ChemSpider
- 24714373
- BindingDB
- 50275935
- ChEMBL
- CHEMBL512172
- ZINC
- ZINC000039194443
- PDBe Ligand
- 685
- PDB Entries
- 3emg
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 0.0037 mg/mL ALOGPS logP 3.11 ALOGPS logP 3.33 ChemAxon logS -5 ALOGPS pKa (Strongest Acidic) 13.12 ChemAxon pKa (Strongest Basic) 0.86 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 100.03 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 120.24 m3·mol-1 ChemAxon Polarizability 43.45 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 Yes ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9881 Blood Brain Barrier - 0.6465 Caco-2 permeable - 0.6009 P-glycoprotein substrate Non-substrate 0.5795 P-glycoprotein inhibitor I Non-inhibitor 0.7371 P-glycoprotein inhibitor II Non-inhibitor 0.9 Renal organic cation transporter Non-inhibitor 0.9163 CYP450 2C9 substrate Non-substrate 0.724 CYP450 2D6 substrate Non-substrate 0.7905 CYP450 3A4 substrate Non-substrate 0.5441 CYP450 1A2 substrate Non-inhibitor 0.6125 CYP450 2C9 inhibitor Inhibitor 0.5397 CYP450 2D6 inhibitor Non-inhibitor 0.9172 CYP450 2C19 inhibitor Non-inhibitor 0.559 CYP450 3A4 inhibitor Non-inhibitor 0.6958 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5929 Ames test Non AMES toxic 0.666 Carcinogenicity Non-carcinogens 0.7913 Biodegradation Not ready biodegradable 0.9707 Rat acute toxicity 2.3451 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9906 hERG inhibition (predictor II) Non-inhibitor 0.7869
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- Thiazolecarboxamides
- Alternative Parents
- m-Xylenes / Aniline and substituted anilines / 2-heteroaryl carboxamides / 2,4,5-trisubstituted thiazoles / Aminopyrimidines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Secondary amines / Azacyclic compounds show 4 more
- Substituents
- 2-heteroaryl carboxamide / 2,4,5-trisubstituted 1,3-thiazole / M-xylene / Xylene / Thiazolecarboxamide / Aniline or substituted anilines / Aminopyrimidine / Monocyclic benzene moiety / Pyrimidine / Benzenoid show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein tyrosine kinase activity
- Specific Function
- Non-receptor tyrosine kinase which mediates signal transduction downstream of a variety of transmembrane receptors including classical immunoreceptors like the B-cell receptor (BCR). Regulates seve...
- Gene Name
- SYK
- Uniprot ID
- P43405
- Uniprot Name
- Tyrosine-protein kinase SYK
- Molecular Weight
- 72065.76 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. [PubMed:10592235]
Drug created on September 15, 2010 15:19 / Updated on June 12, 2020 10:52
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