3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE

Identification

Name
3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE
Accession Number
DB07903
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 304.367
Monoisotopic: 304.099396466
Chemical Formula
C14H16N4O2S
InChI Key
CAVCWRXFMNCBCM-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
IUPAC Name
3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILES
CC(C)(C)C(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 1Not 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
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
11120251
PubChem Substance
99444374
ChemSpider
9295382
BindingDB
17849
ChEMBL
CHEMBL316308
ZINC
ZINC000013521848
PDBe Ligand
HM5
PDB Entries
2nq7

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0192 mg/mLALOGPS
logP1.81ALOGPS
logP2.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.25ChemAxon
pKa (Strongest Basic)0.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.98 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.31 m3·mol-1ChemAxon
Polarizability31.42 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7844
Blood Brain Barrier+0.6724
Caco-2 permeable-0.6374
P-glycoprotein substrateNon-substrate0.6702
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.8644
Renal organic cation transporterNon-inhibitor0.9486
CYP450 2C9 substrateNon-substrate0.7671
CYP450 2D6 substrateNon-substrate0.8198
CYP450 3A4 substrateNon-substrate0.598
CYP450 1A2 substrateInhibitor0.6034
CYP450 2C9 inhibitorInhibitor0.698
CYP450 2D6 inhibitorNon-inhibitor0.9547
CYP450 2C19 inhibitorInhibitor0.7652
CYP450 3A4 inhibitorInhibitor0.6314
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7637
Ames testNon AMES toxic0.7207
CarcinogenicityNon-carcinogens0.8838
BiodegradationNot ready biodegradable0.972
Rat acute toxicity2.2868 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9939
hERG inhibition (predictor II)Non-inhibitor0.7203
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxamides
Alternative Parents
N-arylamides / 2-heteroaryl carboxamides / Vinylogous amides / Thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Pyridinecarboxamide / 2-heteroaryl carboxamide / N-arylamide / Azole / Heteroaromatic compound / Vinylogous amide / Thiazole / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, pyridinecarboxamide (CHEBI:43127)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metalloexopeptidase activity
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP1
Uniprot ID
P53582
Uniprot Name
Methionine aminopeptidase 1
Molecular Weight
43214.885 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on March 01, 2020 20:07

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