N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide

Identification

Generic Name
N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide
DrugBank Accession Number
DB04101
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 249.292
Monoisotopic: 249.068430689
Chemical Formula
C10H11N5OS
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 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
2,4,5-trisubstituted thiazoles
Alternative Parents
Pyrimidines and pyrimidine derivatives / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Formamidines / Azacyclic compounds / Organopnictogen compounds / Organic oxygen compounds / Hydrocarbon derivatives
Substituents
2,4,5-trisubstituted 1,3-thiazole / Amidine / Aromatic heteromonocyclic compound / Azacycle / Formamidine / Heteroaromatic compound / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
carboxamidine, 1,3-thiazole, amidopyrimidine (CHEBI:41545)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OVKZTPFHUYGZBI-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
IUPAC Name
(E)-N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide
SMILES
CC1=NC(C)=C(S1)C1=NC(\N=C\NO)=NC=C1

References

General References
Not Available
PubChem Compound
9547884
PubChem Substance
46506878
ChemSpider
394902
ChEMBL
CHEMBL1231801
ZINC
ZINC000017860071
PDBe Ligand
CK3
PDB Entries
1pxk

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 Solubility0.11 mg/mLALOGPS
logP1.6ALOGPS
logP0.8Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.38Chemaxon
pKa (Strongest Basic)3.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.29 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity76.5 m3·mol-1Chemaxon
Polarizability25.38 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.901
Blood Brain Barrier+0.6099
Caco-2 permeable-0.5268
P-glycoprotein substrateNon-substrate0.7249
P-glycoprotein inhibitor INon-inhibitor0.8722
P-glycoprotein inhibitor IINon-inhibitor0.9063
Renal organic cation transporterNon-inhibitor0.8847
CYP450 2C9 substrateNon-substrate0.7829
CYP450 2D6 substrateNon-substrate0.8246
CYP450 3A4 substrateNon-substrate0.6573
CYP450 1A2 substrateInhibitor0.7236
CYP450 2C9 inhibitorNon-inhibitor0.5488
CYP450 2D6 inhibitorNon-inhibitor0.7671
CYP450 2C19 inhibitorInhibitor0.6322
CYP450 3A4 inhibitorNon-inhibitor0.9276
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7363
Ames testAMES toxic0.6255
CarcinogenicityNon-carcinogens0.7882
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5079 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9488
hERG inhibition (predictor II)Non-inhibitor0.8671
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-MSsplash10-0a4i-1390000000-880d041adce9a4d69dc0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-53844814776d79b2e2a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0535-0590000000-3017f4447687ac1ea727
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-e9291148118d6db0cf3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-e6c79facf18784753650
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0960000000-b1ec92d05fe1524d03dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ti-2900000000-433b0be78b2431c08099
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]-156.84355
predicted
DeepCCS 1.0 (2019)
[M+H]+159.20155
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.2947
predicted
DeepCCS 1.0 (2019)

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52