N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

Identification

Name
N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide
Accession Number
DB04101  (EXPT00926)
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: 249.292
Monoisotopic: 249.068430689
Chemical Formula
C10H11N5OS
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
(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide
SMILES
CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9547884
PubChem Substance
46506878
ChemSpider
394902
ChEMBL
CHEMBL1231801
HET
CK3
PDB Entries
1pxk

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 Solubility0.109 mg/mLALOGPS
logP1.56ALOGPS
logP0.87ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.44ChemAxon
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.29 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.65 m3·mol-1ChemAxon
Polarizability25.36 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-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 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 / Pyrimidine / Heteroaromatic compound / Formamidine / Azacycle / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Amidine / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
carboxamidine, 1,3-thiazole, amidopyrimidine (CHEBI:41545)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:23