Benfotiamine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Benfotiamine
Accession Number
DB11748
Type
Small Molecule
Groups
Approved, Experimental
Description

Benfotiamine has been investigated for the treatment and prevention of Diabetic Nephropathy and Diabetes Mellitus, Type 2.

Structure
Thumb
Synonyms
  • benfotiamina
External IDs
8088 C.B. / 8088CB
Categories
UNII
Y92OUS2H9B
CAS number
22457-89-2
Weight
Average: 466.45
Monoisotopic: 466.107592649
Chemical Formula
C19H23N4O6PS
InChI Key
BTNNPSLJPBRMLZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
IUPAC Name
{[3-(benzoylsulfanyl)-4-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-3-en-1-yl]oxy}phosphonic acid
SMILES
CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3032771
PubChem Substance
347828105
ChemSpider
2230
ChEBI
41039
ChEMBL
CHEMBL3183549
Wikipedia
Benfotiamine
ATC Codes
A11DA03 — Benfotiamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentType 1 Insulin-Dependent Diabetes Mellitus1
2Active Not RecruitingTreatmentAlzheimer's Disease (AD)1
3CompletedPreventionHealthy Volunteers1
3Unknown StatusTreatmentDiabetic Neuropathies1
4CompletedTreatmentAlcohol Dependence1
4CompletedTreatmentDiabetic Nephropathies1
4Unknown StatusPreventionType 2 Diabetes Mellitus1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.039 mg/mLALOGPS
logP0.95ALOGPS
logP-0.58ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.66ChemAxon
pKa (Strongest Basic)2.91ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area152.38 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity130.32 m3·mol-1ChemAxon
Polarizability45.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids and derivatives
Alternative Parents
Thiobenzoic acids and derivatives / Benzoyl derivatives / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / Tertiary carboxylic acid amides / Heteroaromatic compounds / Thioesters / Amino acids and derivatives / Carbothioic S-esters
show 7 more
Substituents
Benzoic acid or derivatives / Thiobenzoic acid or derivatives / Benzoyl / Aminopyrimidine / Monoalkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / Pyrimidine / Alkyl phosphate / Imidolactam
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
thioester, aminopyrimidine, formamides, organic phosphate (CHEBI:41039)

Drug created on October 20, 2016 14:44 / Updated on June 04, 2019 07:26