NAV

(5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one

Identification

Generic Name
(5E)-2-Amino-5-(2-pyridinylmethylene)-1,3-thiazol-4(5H)-one
DrugBank Accession Number
DB07529
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 205.236
Monoisotopic: 205.030982551
Chemical Formula
C9H7N3OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
Thiazolines / Heteroaromatic compounds / N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organic oxides
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Substituents
Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Isothiourea / Meta-thiazoline / N-acylimine
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridines, thiazolidinone (CHEBI:41404)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LHGOQMPIWSCKBA-FNORWQNLSA-N
InChI
InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
IUPAC Name
(5E)-2-imino-5-[(pyridin-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILES
N=C1NC(=O)\C(S1)=C/C1=CC=CC=N1

References

General References
Not Available
PubChem Compound
46937079
PubChem Substance
99444000
ChemSpider
26327449
PDBe Ligand
C53
PDB Entries
2v0d

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 Solubility0.458 mg/mLALOGPS
logP0.89ALOGPS
logP0.88Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.85Chemaxon
pKa (Strongest Basic)4.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area65.84 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.09 m3·mol-1Chemaxon
Polarizability19.99 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.768
Blood Brain Barrier+0.837
Caco-2 permeable-0.5718
P-glycoprotein substrateNon-substrate0.7626
P-glycoprotein inhibitor INon-inhibitor0.7857
P-glycoprotein inhibitor IINon-inhibitor0.9378
Renal organic cation transporterNon-inhibitor0.7659
CYP450 2C9 substrateNon-substrate0.699
CYP450 2D6 substrateNon-substrate0.8058
CYP450 3A4 substrateNon-substrate0.6967
CYP450 1A2 substrateInhibitor0.7485
CYP450 2C9 inhibitorInhibitor0.5826
CYP450 2D6 inhibitorNon-inhibitor0.897
CYP450 2C19 inhibitorNon-inhibitor0.5313
CYP450 3A4 inhibitorNon-inhibitor0.7077
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5714
Ames testNon AMES toxic0.7078
CarcinogenicityNon-carcinogens0.9281
BiodegradationNot ready biodegradable0.96
Rat acute toxicity2.4754 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.973
hERG inhibition (predictor II)Non-inhibitor0.9168
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-MSsplash10-0np0-2910000000-7bc330c41678e19289f4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-1b854a3e200519c00cab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-02d571cc255751e2238c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0590000000-fc14e2305d174aca0844
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc0-9330000000-a5fa2cab49ee129d7b29
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0900000000-e02a956420e8c45cbb96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9300000000-6c19f978c1812cbbb6f6
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]-137.16336
predicted
DeepCCS 1.0 (2019)
[M+H]+139.55894
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.81917
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cyclin-dependent kinase 2
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 21:23 / Updated at June 12, 2020 16:52