3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 1 more
- 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
- External Links
- PubChem Compound
- 447959
- PubChem Substance
- 46506305
- ChemSpider
- 394904
- BindingDB
- 8050
- ChEMBL
- CHEMBL47527
- ZINC
- ZINC000002047391
- PDBe Ligand
- CK5
- PDB Entries
- 1pxm
Clinical Trials
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
Property Value Source Water Solubility 0.0158 mg/mL ALOGPS logP 3.25 ALOGPS logP 2.81 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.63 Chemaxon pKa (Strongest Basic) 2.65 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.93 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.92 m3·mol-1 Chemaxon Polarizability 31.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9676 Blood Brain Barrier + 0.6285 Caco-2 permeable - 0.5114 P-glycoprotein substrate Non-substrate 0.7232 P-glycoprotein inhibitor I Non-inhibitor 0.8064 P-glycoprotein inhibitor II Non-inhibitor 0.6934 Renal organic cation transporter Non-inhibitor 0.8404 CYP450 2C9 substrate Non-substrate 0.7011 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Non-substrate 0.6409 CYP450 1A2 substrate Inhibitor 0.8859 CYP450 2C9 inhibitor Inhibitor 0.8554 CYP450 2D6 inhibitor Non-inhibitor 0.6801 CYP450 2C19 inhibitor Inhibitor 0.8957 CYP450 3A4 inhibitor Inhibitor 0.627 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8981 Ames test AMES toxic 0.5213 Carcinogenicity Non-carcinogens 0.8919 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.1946 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9305 hERG inhibition (predictor II) Non-inhibitor 0.6708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0290000000-3393e01d0f3e61bbf90b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-c0de0dba41edbf5811ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-7cf1e22c1cccb154d219 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-5088b58f2369aa176048 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008i-0490000000-d8bc972399572ecc5375 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-4bbbd9491de864039aca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-2960000000-916152a03ab0ee2fbd24 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.4669 predictedDeepCCS 1.0 (2019) [M+H]+ 171.8249 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.48885 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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