NAV

Bucillamine

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

Identification

Generic Name
Bucillamine
DrugBank Accession Number
DB12160
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 223.31
Monoisotopic: 223.033685631
Chemical Formula
C7H13NO3S2
Synonyms
  • Bucilamina
  • Bucillamine
  • Bucillaminum
External IDs
  • DE-019
  • SA96
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

ATC Codes
M01CC02 — Bucillamine
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxamide group / Carboxylic acid / Cysteine or derivatives / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-l-alpha-amino acid / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R80LRA5WTF
CAS number
65002-17-7
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-(2-methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid
SMILES
CC(C)(S)C(=O)N[C@@H](CS)C(O)=O

References

General References
Not Available
PubChem Compound
656604
PubChem Substance
347828452
ChemSpider
570965
BindingDB
50406934
ChEBI
31312
ChEMBL
CHEMBL80830
ZINC
ZINC000000020222
PharmGKB
PA166123566
Wikipedia
Bucillamine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4Unknown StatusPreventionRheumatoid Arthritis1
3CompletedTreatmentRheumatoid Arthritis1
3TerminatedTreatmentCoronavirus Disease 2019 (COVID‑19)1
2CompletedTreatmentGout1
2Unknown StatusTreatmentCystinuria1

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
logP0.52Chemaxon
pKa (Strongest Acidic)3.97Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity54.7 m3·mol-1Chemaxon
Polarizability22.09 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/MSsplash10-00fr-6490000000-2d972e094c0a7f1a4426
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-af8088015c21fdae0588
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-4910000000-af4a91e685ad1cc5d994
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9700000000-b25e05e2e86e77fb223b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-0ff6fbd0818901a5c757
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9100000000-3a87db4572de6429e2d2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.6466995
predicted
DarkChem Lite v0.1.0
[M-H]-144.22018
predicted
DeepCCS 1.0 (2019)
[M+H]+145.8323995
predicted
DarkChem Lite v0.1.0
[M+H]+146.61574
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.5528995
predicted
DarkChem Lite v0.1.0
[M+Na]+152.6187
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:30 / Updated at May 04, 2023 00:49