Identification

Generic Name
N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide
DrugBank Accession Number
DB08677
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 261.343
Monoisotopic: 261.093582807
Chemical Formula
C13H15N3OS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
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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 pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Not Available
Direct Parent
Pyridines and derivatives
Alternative Parents
Thiazoles / Heteroaromatic compounds / N-acylimines / Isothioureas / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Isothiourea / N-acylimine / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, pyridines (CHEBI:46263)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WQZOOPQQADNJEG-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
IUPAC Name
N-[5-(propan-2-yl)-1,3-thiazol-2-yl]-2-(pyridin-3-yl)acetamide
SMILES
[H]N(C(=O)CC1=CN=CC=C1)C1=NC=C(S1)C(C)C

References

General References
Not Available
PubChem Compound
5327096
PubChem Substance
99445148
ChemSpider
4484348
PDBe Ligand
U73
PDB Entries
2btr

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 Solubility0.0276 mg/mLALOGPS
logP2.1ALOGPS
logP2.55Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)8.01Chemaxon
pKa (Strongest Basic)4.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.88 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity72.22 m3·mol-1Chemaxon
Polarizability27.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7035
Blood Brain Barrier+0.9379
Caco-2 permeable-0.5537
P-glycoprotein substrateNon-substrate0.7511
P-glycoprotein inhibitor INon-inhibitor0.7438
P-glycoprotein inhibitor IINon-inhibitor0.9169
Renal organic cation transporterNon-inhibitor0.7216
CYP450 2C9 substrateNon-substrate0.7068
CYP450 2D6 substrateNon-substrate0.8095
CYP450 3A4 substrateNon-substrate0.5374
CYP450 1A2 substrateInhibitor0.8442
CYP450 2C9 inhibitorInhibitor0.5783
CYP450 2D6 inhibitorNon-inhibitor0.8192
CYP450 2C19 inhibitorInhibitor0.6265
CYP450 3A4 inhibitorNon-inhibitor0.7336
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7607
Ames testNon AMES toxic0.7576
CarcinogenicityNon-carcinogens0.8739
BiodegradationNot ready biodegradable0.9731
Rat acute toxicity2.5859 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9754
hERG inhibition (predictor II)Non-inhibitor0.9184
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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 21:33 / Updated at June 12, 2020 16:52