4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

Identification

Generic Name
4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
DrugBank Accession Number
DB04407
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 313.378
Monoisotopic: 313.099730817
Chemical Formula
C15H15N5OS
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
p-Aminophenols / Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / 2-amino-1,3-thiazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
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Substituents
1,3-thiazol-2-amine / 1-hydroxy-2-unsubstituted benzenoid / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aminophenol / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, phenols, 1,3-thiazole (CHEBI:41583)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OTMLAWRVLMYMDF-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
IUPAC Name
4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
SMILES
CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1

References

General References
Not Available
PubChem Compound
447960
PubChem Substance
46505843
ChemSpider
394905
BindingDB
8054
ChEMBL
CHEMBL47590
ZINC
ZINC000002047390
PDBe Ligand
CK6
PDB Entries
1pxn

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 Solubility0.02 mg/mLALOGPS
logP3.42ALOGPS
logP2.84Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.23Chemaxon
pKa (Strongest Basic)2.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area82.96 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity87.15 m3·mol-1Chemaxon
Polarizability32.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9769
Blood Brain Barrier+0.5785
Caco-2 permeable+0.548
P-glycoprotein substrateNon-substrate0.6983
P-glycoprotein inhibitor INon-inhibitor0.8848
P-glycoprotein inhibitor IINon-inhibitor0.757
Renal organic cation transporterNon-inhibitor0.799
CYP450 2C9 substrateNon-substrate0.7517
CYP450 2D6 substrateNon-substrate0.8133
CYP450 3A4 substrateNon-substrate0.6011
CYP450 1A2 substrateInhibitor0.8647
CYP450 2C9 inhibitorInhibitor0.7918
CYP450 2D6 inhibitorNon-inhibitor0.6559
CYP450 2C19 inhibitorInhibitor0.8365
CYP450 3A4 inhibitorNon-inhibitor0.5446
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9162
Ames testAMES toxic0.6382
CarcinogenicityNon-carcinogens0.919
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.2121 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.941
hERG inhibition (predictor II)Non-inhibitor0.7318
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-b4ee71f4bb88531c6d2c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0439000000-14f2b104d800fe1a2576
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0089000000-f9454663adfa12b4fed6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0190000000-6e714f2b2a73344dabb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0faj-0590000000-883e8e36b526e96e1af7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a7i-0490000000-2a10c4b636b4ab2b8247
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]-170.73753
predicted
DeepCCS 1.0 (2019)
[M+H]+173.09552
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.18867
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