Bucillamine

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

Identification

Name
Bucillamine
Accession Number
DB12160
Type
Small Molecule
Groups
Investigational
Description

Bucillamine has been used in trials studying the treatment and prevention of Gout and Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
R80LRA5WTF
CAS number
65002-17-7
Weight
Average: 223.31
Monoisotopic: 223.033685631
Chemical Formula
C7H13NO3S2
InChI Key
VUAFHZCUKUDDBC-BYPYZUCNSA-N
InChI
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
IUPAC Name
(2R)-2-[(1-hydroxy-2-methyl-2-sulfanylpropylidene)amino]-3-sulfanylpropanoic acid
SMILES
[H][C@@](CS)(N=C(O)C(C)(C)S)C(O)=O

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
656604
PubChem Substance
347828452
ChemSpider
570965
BindingDB
50406934
ChEBI
31312
ChEMBL
CHEMBL80830
PharmGKB
PA166123566
Wikipedia
Bucillamine
ATC Codes
M01CC02 — Bucillamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Gouty Arthritis1
2RecruitingTreatmentCystine renal calculi1
3CompletedTreatmentRheumatoid Arthritis1
4Unknown StatusPreventionRheumatoid Arthritis1

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 Solubility0.401 mg/mLALOGPS
logP1.08ALOGPS
logP1.34ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)0.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area69.89 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.23 m3·mol-1ChemAxon
Polarizability21.94 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-L-alpha-amino acids
Alternative Parents
Cysteine and derivatives / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
N-acyl-l-alpha-amino acid / Cysteine or derivatives / Carboxamide group / Secondary carboxylic acid amide / Alkylthiol / Carboxylic acid / Monocarboxylic acid or derivatives / Organic oxygen compound / Organosulfur compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:30 / Updated on November 02, 2018 07:20