4-Methyl-5-[(2Z)-2-{[4-(4-morpholinyl)phenyl]imino}-2,5-dihydro-4-pyrimidinyl]-1,3-thiazol-2-amine
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Identification
- Generic Name
- 4-Methyl-5-[(2Z)-2-{[4-(4-morpholinyl)phenyl]imino}-2,5-dihydro-4-pyrimidinyl]-1,3-thiazol-2-amine
- DrugBank Accession Number
- DB08219
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 368.456
Monoisotopic: 368.141929982 - Chemical Formula
- C18H20N6OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 1059105-22-4
- InChI Key
- RPSZSAKYXPWBRR-PYCFMQQDSA-N
- InChI
- InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18-
- IUPAC Name
- 4-methyl-5-[(2Z)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine
- SMILES
- CC1=C(SC(N)=N1)C1=N\C(=N/C2=CC=C(C=C2)N2CCOCC2)N=CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11840966
- PubChem Substance
- 99444690
- ChemSpider
- 22377723
- ZINC
- ZINC000103550310
- PDBe Ligand
- MTZ
- PDB Entries
- 2uue
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 0.054 mg/mL ALOGPS logP 2.46 ALOGPS logP 2.02 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.26 Chemaxon pKa (Strongest Basic) 4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 105.34 m3·mol-1 Chemaxon Polarizability 39.4 Å3 Chemaxon Number of Rings 4 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 + 0.9934 Blood Brain Barrier + 0.919 Caco-2 permeable + 0.572 P-glycoprotein substrate Substrate 0.5432 P-glycoprotein inhibitor I Non-inhibitor 0.6841 P-glycoprotein inhibitor II Non-inhibitor 0.7429 Renal organic cation transporter Inhibitor 0.6796 CYP450 2C9 substrate Non-substrate 0.783 CYP450 2D6 substrate Non-substrate 0.7046 CYP450 3A4 substrate Non-substrate 0.5469 CYP450 1A2 substrate Inhibitor 0.601 CYP450 2C9 inhibitor Inhibitor 0.572 CYP450 2D6 inhibitor Non-inhibitor 0.8308 CYP450 2C19 inhibitor Inhibitor 0.7592 CYP450 3A4 inhibitor Non-inhibitor 0.5223 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8303 Ames test Non AMES toxic 0.5442 Carcinogenicity Non-carcinogens 0.899 Biodegradation Not ready biodegradable 0.997 Rat acute toxicity 2.5919 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6843 hERG inhibition (predictor II) Inhibitor 0.52
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-57913cf119615dd864ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-d45e31b36b9a84bdd8c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-0009000000-c8ec0b80aae490f4690b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0v0c-0229000000-5256e95d4abd808c9ed0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02du-0319000000-524a043b2babfeb96af3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kbo-1689000000-b57a461065f0f190c10f 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]- 189.66246 predictedDeepCCS 1.0 (2019) [M+H]+ 192.02048 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.84224 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
- Gene Name
- CCNA2
- Uniprot ID
- P20248
- Uniprot Name
- Cyclin-A2
- Molecular Weight
- 48550.365 Da
References
- 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]
2. 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
- 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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52