Identification
- Generic Name
- Monastrol
- DrugBank Accession Number
- DB04331
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Monastrol (DB04331)
- Weight
- Average: 292.353
Monoisotopic: 292.088163078 - Chemical Formula
- C14H16N2O3S
- Synonyms
- (+)-Monastrol
- (4S)-Monastrol
- (S)-monastrol
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Monastrol is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Monastrol is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Monastrol is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Monastrol is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Monastrol is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Hydropyrimidine carboxylic acids and derivatives
- Alternative Parents
- Pyrimidinethiones / 2-Thiopyrimidines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Vinylogous amides / Enoate esters / Thioureas / Monocarboxylic acids and derivatives / Azacyclic compounds show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2-thiopyrimidine / Alpha,beta-unsaturated carboxylic ester / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monastrol (CHEBI:75384)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6BSM97YZ8G
- CAS number
- 254753-54-3
- InChI Key
- LOBCDGHHHHGHFA-LBPRGKRZSA-N
- InChI
- InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
- IUPAC Name
- ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- SMILES
- CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 794323
- PubChem Substance
- 46508959
- ChemSpider
- 694709
- ChEBI
- 75384
- ChEMBL
- CHEMBL254432
- ZINC
- ZINC000004425506
- PDBe Ligand
- NAT
- Wikipedia
- Monastrol
- PDB Entries
- 1q0b / 1x88
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 0.0603 mg/mL ALOGPS logP 2.11 ALOGPS logP 1.83 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9.37 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.59 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 81.41 m3·mol-1 Chemaxon Polarizability 30.22 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 Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8805 Blood Brain Barrier - 0.9108 Caco-2 permeable - 0.5425 P-glycoprotein substrate Substrate 0.5619 P-glycoprotein inhibitor I Inhibitor 0.5817 P-glycoprotein inhibitor II Non-inhibitor 0.8551 Renal organic cation transporter Non-inhibitor 0.8409 CYP450 2C9 substrate Non-substrate 0.7354 CYP450 2D6 substrate Non-substrate 0.8222 CYP450 3A4 substrate Non-substrate 0.5795 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Inhibitor 0.6529 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Inhibitor 0.8994 CYP450 3A4 inhibitor Non-inhibitor 0.6004 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9141 Ames test Non AMES toxic 0.6574 Carcinogenicity Non-carcinogens 0.8282 Biodegradation Not ready biodegradable 0.9848 Rat acute toxicity 2.4622 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9605 hERG inhibition (predictor II) Non-inhibitor 0.7884
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004j-5290000000-921ed1e316073e67929f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-0490000000-599d281925a5d84eac59 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0090000000-0720d9afb1e7b2c2c861 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ged-0390000000-5e06799ce537be951565 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1090000000-532ca815b616805f7988 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05a2-2970000000-fbc2f30cc1451441e5fb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gbc-6790000000-73911edc21196e22b4ec 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]- 166.62859 predictedDeepCCS 1.0 (2019) [M+H]+ 168.98659 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.64032 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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