1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
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Identification
- Generic Name
- 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
- DrugBank Accession Number
- DB08212
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 382.436
Monoisotopic: 382.109961152 - Chemical Formula
- C19H18N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Methoxyphenols / Acetophenones / Phenoxy compounds / 3-pyridinecarbonitriles / Methoxybenzenes / Benzoyl derivatives / Anisoles / Aryl alkyl ketones / 1-hydroxy-4-unsubstituted benzenoids / Alkyl aryl ethers show 9 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 3-pyridinecarbonitrile / Acetophenone / Alkyl aryl ether / Alkyl-phenylketone / Anisole / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Azacycle / Benzenoid show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FSRLCMRWYUJTNT-UONOGXRCSA-N
- InChI
- InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
- IUPAC Name
- 3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea
- SMILES
- [H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3000663
- PubChem Substance
- 99444683
- ChemSpider
- 2272212
- ZINC
- ZINC000013685243
- PDBe Ligand
- MSD
- PDB Entries
- 1iky
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 0.0132 mg/mL ALOGPS logP 2.07 ALOGPS logP 2.93 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 8.86 Chemaxon pKa (Strongest Basic) -0.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 107.27 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 106.99 m3·mol-1 Chemaxon Polarizability 38.65 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 + 0.9897 Blood Brain Barrier + 0.5604 Caco-2 permeable - 0.5211 P-glycoprotein substrate Non-substrate 0.5409 P-glycoprotein inhibitor I Non-inhibitor 0.8405 P-glycoprotein inhibitor II Non-inhibitor 0.8877 Renal organic cation transporter Non-inhibitor 0.8644 CYP450 2C9 substrate Non-substrate 0.6436 CYP450 2D6 substrate Non-substrate 0.8051 CYP450 3A4 substrate Non-substrate 0.5576 CYP450 1A2 substrate Inhibitor 0.6027 CYP450 2C9 inhibitor Non-inhibitor 0.6046 CYP450 2D6 inhibitor Non-inhibitor 0.8601 CYP450 2C19 inhibitor Inhibitor 0.668 CYP450 3A4 inhibitor Inhibitor 0.6302 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.5916 Carcinogenicity Non-carcinogens 0.8817 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5167 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9867 hERG inhibition (predictor II) Non-inhibitor 0.8327
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0049000000-4f78f93ec8681da453ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0649000000-8f135eb45fa584a745fc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0c0r-0797000000-edb81b502cc2daf34082 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01wk-1914000000-99efbed06a1a5582773b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9231000000-aa9ee2c9a8381c382d0e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-5921000000-a6e8aca0deb29e6fd68a 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]- 184.71388 predictedDeepCCS 1.0 (2019) [M+H]+ 187.10945 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.17056 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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