NAV

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
3D
Similar Structures
Weight
Average: 346.447
Monoisotopic: 346.146346658
Chemical Formula
C17H22N4O2S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
11427975
PubChem Substance
99443462
ChemSpider
9602851
BindingDB
50236473
ChEMBL
CHEMBL258202
ZINC
ZINC000024967201
PDBe Ligand
304
PDB Entries
3bx5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00582 mg/mLALOGPS
logP2.83ALOGPS
logP2.9Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.67Chemaxon
pKa (Strongest Basic)2.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.12 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity98.96 m3·mol-1Chemaxon
Polarizability38.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9706
Blood Brain Barrier+0.9026
Caco-2 permeable-0.5362
P-glycoprotein substrateNon-substrate0.7317
P-glycoprotein inhibitor INon-inhibitor0.6778
P-glycoprotein inhibitor IINon-inhibitor0.7746
Renal organic cation transporterNon-inhibitor0.9248
CYP450 2C9 substrateNon-substrate0.7839
CYP450 2D6 substrateNon-substrate0.819
CYP450 3A4 substrateNon-substrate0.6161
CYP450 1A2 substrateInhibitor0.7759
CYP450 2C9 inhibitorInhibitor0.6441
CYP450 2D6 inhibitorNon-inhibitor0.9271
CYP450 2C19 inhibitorInhibitor0.6314
CYP450 3A4 inhibitorInhibitor0.6212
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6604
Ames testNon AMES toxic0.7747
CarcinogenicityNon-carcinogens0.8471
BiodegradationNot ready biodegradable0.8044
Rat acute toxicity2.4561 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9849
hERG inhibition (predictor II)Non-inhibitor0.834
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/MSsplash10-014j-0009000000-e30f736a8ee6b9f212c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0594000000-689eff9e0e299f8bef9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0093000000-899b45edd3973fed82f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0982000000-4690c09c09d4b4f14a06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-005j-0932000000-856bf45343d2623a992d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-096s-3391000000-1df48bbb08b9498c3fd0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.49112
predicted
DeepCCS 1.0 (2019)
[M+H]+183.84912
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.2008
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Mitogen-activated protein kinase 14
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
  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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52