Identification
Name3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
Accession NumberDB04518  (EXPT00928)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 298.363
Monoisotopic: 298.08883178
Chemical FormulaC15H14N4OS
InChI KeyJJDRRZFRTKZLFT-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parentsm-Aminophenols / Aniline and substituted anilines / Aminopyrimidines and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
Substituents2,4,5-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 / Benzenoid
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsaminopyrimidine, phenols, 1,3-thiazole (CHEBI:41490 )

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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 June 11, 2017 20:56