3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

Identification

Name
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
Accession Number
DB04518  (EXPT00928)
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: 298.363
Monoisotopic: 298.08883178
Chemical Formula
C15H14N4OS
InChI Key
JJDRRZFRTKZLFT-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
IUPAC Name
3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol
SMILES
CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1

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
447959
PubChem Substance
46506305
ChemSpider
394904
BindingDB
8050
ChEMBL
CHEMBL47527
HET
CK5
PDB Entries
1pxm

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 Solubility0.0158 mg/mLALOGPS
logP3.25ALOGPS
logP2.81ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)2.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.93 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.92 m3·mol-1ChemAxon
Polarizability31.42 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9676
Blood Brain Barrier+0.6285
Caco-2 permeable-0.5114
P-glycoprotein substrateNon-substrate0.7232
P-glycoprotein inhibitor INon-inhibitor0.8064
P-glycoprotein inhibitor IINon-inhibitor0.6934
Renal organic cation transporterNon-inhibitor0.8404
CYP450 2C9 substrateNon-substrate0.7011
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateNon-substrate0.6409
CYP450 1A2 substrateInhibitor0.8859
CYP450 2C9 inhibitorInhibitor0.8554
CYP450 2D6 inhibitorNon-inhibitor0.6801
CYP450 2C19 inhibitorInhibitor0.8957
CYP450 3A4 inhibitorInhibitor0.627
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8981
Ames testAMES toxic0.5213
CarcinogenicityNon-carcinogens0.8919
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.1946 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9305
hERG inhibition (predictor II)Non-inhibitor0.6708
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
m-Aminophenols / Aniline and substituted anilines / Aminopyrimidines and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 1 more
Substituents
2,4,5-trisubstituted 1,3-thiazole / M-aminophenol / Aminophenol / Aniline or substituted anilines / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Aminopyrimidine / Phenol / Monocyclic benzene moiety / Pyrimidine
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, phenols, 1,3-thiazole (CHEBI:41490)

Targets

Details
1. Cyclin-dependent kinase 2
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 15:28