Identification
- Generic Name
- N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide
- DrugBank Accession Number
- DB04101
- Background
-
Not Available
- Type
- Small Molecule
- 组
- Experimental
- Structure
-
Structure for N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide (DB04101)
- Weight
-
Average: 249.292
Monoisotopic: 249.068430689 - Chemical Formula
- C10H11N5OS
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 选择来说ive Parents
- Pyrimidines and pyrimidine derivatives/Heteroaromatic compounds/Propargyl-type 1,3-dipolar organic compounds/Formamidines/Azacyclic compounds/Organopnictogen compounds/Organic oxygen compounds/Hydrocarbon derivatives
- Substituents
- 2,4,5-trisubstituted 1,3-thiazole/Amidine/Aromatic heteromonocyclic compound/Azacycle/Formamidine/Heteroaromatic compound/Hydrocarbon derivative/Organic 1,3-dipolar compound/Organic nitrogen compound/Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- carboxamidine, 1,3-thiazole, amidopyrimidine (CHEBI:41545)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OVKZTPFHUYGZBI-UHFFFAOYSA-N
- InChI
-
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
- IUPAC Name
-
(E)-N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide
- SMILES
-
CC1=NC(C)=C(S1)C1=NC(\N=C\NO)=NC=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 9547884
- PubChem Substance
- 46506878
- ChemSpider
- 394902
- ChEMBL
- CHEMBL1231801
- ZINC
- ZINC000017860071
- PDBe Ligand
- CK3
- PDB Entries
- 1pxk
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.11 mg/mL ALOGPS logP 1.6 ALOGPS logP 0.8 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.38 Chemaxon pKa (Strongest Basic) 3.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.29 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.5 m3·mol-1 Chemaxon Polarizability 25.38 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.901 Blood Brain Barrier + 0.6099 Caco-2 permeable - 0.5268 P-glycoprotein substrate Non-substrate 0.7249 P-glycoprotein inhibitor I Non-inhibitor 0.8722 P-glycoprotein inhibitor II Non-inhibitor 0.9063 Renal organic cation transporter Non-inhibitor 0.8847 CYP450 2C9 substrate Non-substrate 0.7829 CYP450 2D6 substrate Non-substrate 0.8246 CYP450 3A4 substrate Non-substrate 0.6573 CYP450 1A2 substrate Inhibitor 0.7236 CYP450 2C9 inhibitor Non-inhibitor 0.5488 CYP450 2D6 inhibitor Non-inhibitor 0.7671 CYP450 2C19 inhibitor Inhibitor 0.6322 CYP450 3A4 inhibitor Non-inhibitor 0.9276 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7363 Ames test AMES toxic 0.6255 Carcinogenicity Non-carcinogens 0.7882 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5079 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9488 hERG inhibition (predictor II) Non-inhibitor 0.8671
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 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