N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
Identification
- Generic Name
- N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
- DrugBank Accession Number
- DB06991
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide (DB06991)
- Weight
- Average: 346.447
Monoisotopic: 346.146346658 - Chemical Formula
- C17H22N4O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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.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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Aromatic anilides
- Alternative Parents
- p-Toluamides / Benzamides / Thiazolecarboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Secondary alkylarylamines / 2,5-disubstituted thiazoles / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides show 6 more
- Substituents
- 1,3-thiazol-2-amine / 2,5-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic anilide / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OYOUIHFZUAKCEF-LLVKDONJSA-N
- InChI
- InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
- IUPAC Name
- 2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
- SMILES
- [H][C@@](C)(CC)NC1=NC=C(S1)C(=O)NC1=C(C)C=CC(=C1)C(=O)NC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11427975
- PubChem Substance
- 99443462
- ChemSpider
- 9602851
- BindingDB
- 50236473
- ChEMBL
- CHEMBL258202
- ZINC
- ZINC000024967201
- PDBe Ligand
- 304
- PDB Entries
- 3bx5
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 0.00582 mg/mL ALOGPS logP 2.83 ALOGPS logP 2.9 ChemAxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.67 ChemAxon pKa (Strongest Basic) 2.03 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 83.12 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 98.96 m3·mol-1 ChemAxon Polarizability 38.53 Å3 ChemAxon Number of Rings 2 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 + 0.9706 Blood Brain Barrier + 0.9026 Caco-2 permeable - 0.5362 P-glycoprotein substrate Non-substrate 0.7317 P-glycoprotein inhibitor I Non-inhibitor 0.6778 P-glycoprotein inhibitor II Non-inhibitor 0.7746 Renal organic cation transporter Non-inhibitor 0.9248 CYP450 2C9 substrate Non-substrate 0.7839 CYP450 2D6 substrate Non-substrate 0.819 CYP450 3A4 substrate Non-substrate 0.6161 CYP450 1A2 substrate Inhibitor 0.7759 CYP450 2C9 inhibitor Inhibitor 0.6441 CYP450 2D6 inhibitor Non-inhibitor 0.9271 CYP450 2C19 inhibitor Inhibitor 0.6314 CYP450 3A4 inhibitor Inhibitor 0.6212 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6604 Ames test Non AMES toxic 0.7747 Carcinogenicity Non-carcinogens 0.8471 Biodegradation Not ready biodegradable 0.8044 Rat acute toxicity 2.4561 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9849 hERG inhibition (predictor II) Non-inhibitor 0.834
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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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 21:18 / Updated at June 12, 2020 16:52