Tribenuron Methyl

Identification

Generic Name
Tribenuron Methyl
DrugBank Accession Number
DB03656
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
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

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0238 mg/mLALOGPS
logP1.07ALOGPS
logP1.95ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.68 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.5 m3·mol-1ChemAxon
Polarizability37.35 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8665
Blood Brain Barrier+0.7718
Caco-2 permeable-0.5913
P-glycoprotein substrateNon-substrate0.7918
P-glycoprotein inhibitor INon-inhibitor0.6805
P-glycoprotein inhibitor IINon-inhibitor0.906
Renal organic cation transporterNon-inhibitor0.8683
CYP450 2C9 substrateNon-substrate0.5992
CYP450 2D6 substrateNon-substrate0.8303
CYP450 3A4 substrateNon-substrate0.5865
CYP450 1A2 substrateNon-inhibitor0.7442
CYP450 2C9 inhibitorNon-inhibitor0.7215
CYP450 2D6 inhibitorNon-inhibitor0.8909
CYP450 2C19 inhibitorNon-inhibitor0.6658
CYP450 3A4 inhibitorNon-inhibitor0.537
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7486
Ames testNon AMES toxic0.6331
CarcinogenicityNon-carcinogens0.8298
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3302 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8739
hERG inhibition (predictor II)Non-inhibitor0.5795
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52