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

Identification

Generic Name
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
DrugBank Accession Number
DB04518
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 298.363
Monoisotopic: 298.08883178
Chemical Formula
C15H14N4OS
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
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
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aminophenol / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, phenols, 1,3-thiazole (CHEBI:41490)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-(2,4-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

References

General References
Not Available
PubChem Compound
447959
PubChem Substance
46506305
ChemSpider
394904
BindingDB
8050
ChEMBL
CHEMBL47527
ZINC
ZINC000002047391
PDBe Ligand
CK5
PDB Entries
1pxm

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 Solubility0.0158 mg/mLALOGPS
logP3.25ALOGPS
logP2.81Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.63Chemaxon
pKa (Strongest Basic)2.65Chemaxon
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-MSsplash10-0002-0290000000-3393e01d0f3e61bbf90b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-c0de0dba41edbf5811ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-7cf1e22c1cccb154d219
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-5088b58f2369aa176048
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008i-0490000000-d8bc972399572ecc5375
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-4bbbd9491de864039aca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-2960000000-916152a03ab0ee2fbd24
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]-169.4669
predicted
DeepCCS 1.0 (2019)
[M+H]+171.8249
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.48885
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. 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. 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