[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
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Identification
- Generic Name
- [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
- DrugBank Accession Number
- DB08198
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 338.423
Monoisotopic: 338.10889852 - Chemical Formula
- C19H18N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKinesin-like protein KIF11 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 benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- Benzoyl derivatives
- Alternative Parents
- Aryl ketones / Pyrimidinethiones / 2-Thiopyrimidines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Hydropyrimidines / Vinylogous amides / Thioureas / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,2,3,4-tetrahydropyrimidine / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2-thiopyrimidine / Aromatic heteromonocyclic compound / Aryl ketone / Azacycle / Benzoyl / Hydrocarbon derivative / Hydropyrimidine show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiocarboxamide, pyrimidinethione (CHEBI:43993)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JGBBILLMZPWNFU-QGZVFWFLSA-N
- InChI
- InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
- IUPAC Name
- (4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione
- SMILES
- [H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15942673
- PubChem Substance
- 99444669
- ChemSpider
- 13085342
- BindingDB
- 50260279
- ChEMBL
- CHEMBL522806
- ZINC
- ZINC000034778317
- PDBe Ligand
- MOY
- PDB Entries
- 2ieh
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 0.0149 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.07 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.39 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.57 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.6 m3·mol-1 Chemaxon Polarizability 35.55 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 + 0.966 Blood Brain Barrier - 0.744 Caco-2 permeable + 0.5613 P-glycoprotein substrate Non-substrate 0.5902 P-glycoprotein inhibitor I Inhibitor 0.6713 P-glycoprotein inhibitor II Non-inhibitor 0.774 Renal organic cation transporter Non-inhibitor 0.7929 CYP450 2C9 substrate Non-substrate 0.7506 CYP450 2D6 substrate Non-substrate 0.8041 CYP450 3A4 substrate Non-substrate 0.5584 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Inhibitor 0.6929 CYP450 2D6 inhibitor Non-inhibitor 0.8138 CYP450 2C19 inhibitor Inhibitor 0.6985 CYP450 3A4 inhibitor Non-inhibitor 0.6375 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8767 Ames test Non AMES toxic 0.6367 Carcinogenicity Non-carcinogens 0.8578 Biodegradation Not ready biodegradable 0.9886 Rat acute toxicity 2.3619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8742 hERG inhibition (predictor II) Non-inhibitor 0.7125
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-fa8da86db099fdee3ceb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-eee9d9b785ed24bd01d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0934000000-e2a9a12ade253a2f25a1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052s-2679000000-5c55704f18b2d38e6b43 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pdi-9740000000-77693c523b434b2a1514 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aov-9830000000-43334bed8630ff307666 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]- 176.91075 predictedDeepCCS 1.0 (2019) [M+H]+ 179.26875 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.55974 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase binding
- Specific Function
- Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 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