Tribenuron Methyl
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Identification
- Generic Name
- Tribenuron Methyl
- DrugBank Accession Number
- DB03656
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.39
Monoisotopic: 395.089953991 - Chemical Formula
- C15H17N5O6S
- Synonyms
- Sulfmethmeton-methyl
- Tribenuron methyl ester
- Tribenuron-methyl
- External IDs
- DPX-L 5300
- HCHA 92HE
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Sulfonylureas
- Direct Parent
- S-triazinyl-2-sulfonylureas
- Alternative Parents
- Benzenesulfonamides / Benzoic acid esters / Benzenesulfonyl compounds / 2-methoxy-1,3,5-triazines / Benzoyl derivatives / Alkyl aryl ethers / N-aliphatic s-triazines / Heteroaromatic compounds / Organosulfonic acids and derivatives / Aminosulfonyl compounds show 8 more
- Substituents
- 1,3,5-triazine / 2-methoxy-1,3,5-triazine / Alkoxy-s-triazine / Alkyl aryl ether / Amino-1,3,5-triazine / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- methyl ester, methoxy-1,3,5-triazine, N-sulfonylurea (CHEBI:9678)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D0493A985P
- CAS number
- 101200-48-0
- InChI Key
- VLCQZHSMCYCDJL-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
- IUPAC Name
- methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)benzoate
- SMILES
- COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C10962
- PubChem Compound
- 153909
- PubChem Substance
- 46506226
- ChemSpider
- 135649
- BindingDB
- 50424586
- ChEBI
- 9678
- ChEMBL
- CHEMBL1229780
- ZINC
- ZINC000000900618
- PDBe Ligand
- 1TB
- PDB Entries
- 1t9a / 1yi1 / 8ivt
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 0.0238 mg/mL ALOGPS logP 1.07 ALOGPS logP 1.95 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) -0.027 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 140.68 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.5 m3·mol-1 Chemaxon Polarizability 37.33 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 + 0.8665 Blood Brain Barrier + 0.7718 Caco-2 permeable - 0.5913 P-glycoprotein substrate Non-substrate 0.7918 P-glycoprotein inhibitor I Non-inhibitor 0.6805 P-glycoprotein inhibitor II Non-inhibitor 0.906 Renal organic cation transporter Non-inhibitor 0.8683 CYP450 2C9 substrate Non-substrate 0.5992 CYP450 2D6 substrate Non-substrate 0.8303 CYP450 3A4 substrate Non-substrate 0.5865 CYP450 1A2 substrate Non-inhibitor 0.7442 CYP450 2C9 inhibitor Non-inhibitor 0.7215 CYP450 2D6 inhibitor Non-inhibitor 0.8909 CYP450 2C19 inhibitor Non-inhibitor 0.6658 CYP450 3A4 inhibitor Non-inhibitor 0.537 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7486 Ames test Non AMES toxic 0.6331 Carcinogenicity Non-carcinogens 0.8298 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3302 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8739 hERG inhibition (predictor II) Non-inhibitor 0.5795
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0bta-0509000000-3548ee6a05570defa9b9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0092000000-461e919abe3d4ba7824a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-1921000000-db8d3edce5618be55cf9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-008i-0920000000-877de65f5f66efe66de0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-7903000000-5c50ae423a14612d231c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-4911000000-f45f9096938c314d7df5 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable 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]- 190.351811 predictedDarkChem Lite v0.1.0 [M-H]- 181.62498 predictedDeepCCS 1.0 (2019) [M+H]+ 191.600939 predictedDarkChem Lite v0.1.0 [M+H]+ 183.98299 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.742539 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.82439 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52