Identification
- Generic Name
- Guanidinoethylmercaptosuccinic acid
- DrugBank Accession Number
- DB04489
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Guanidinoethylmercaptosuccinic acid (DB04489)
- Weight
- Average: 235.261
Monoisotopic: 235.062676609 - Chemical Formula
- C7H13N3O4S
- Synonyms
- GEMSA
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase D Not Available Humans - 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.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 thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Thia fatty acids
- Alternative Parents
- Dicarboxylic acids and derivatives / Guanidines / Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Dialkylthioethers / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Dicarboxylic acid or derivatives / Guanidine / Hydrocarbon derivative / Organic 1,3-dipolar compound show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 77482-44-1
- InChI Key
- VKVCLXDFOQQABP-BYPYZUCNSA-N
- InChI
- InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
- IUPAC Name
- (2S)-2-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)butanedioic acid
- SMILES
- [H]N([H])C(=NCCS[C@@H](CC(O)=O)C(O)=O)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446018
- PubChem Substance
- 46506328
- ChemSpider
- 393491
- ZINC
- ZINC000002384679
- PDBe Ligand
- GEM
- PDB Entries
- 1h8l / 3d67 / 3mn8 / 3v7z / 4a39
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 2.42 mg/mL ALOGPS logP -0.96 ALOGPS logP -2.9 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.61 Chemaxon pKa (Strongest Basic) 11.65 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 139 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 54.23 m3·mol-1 Chemaxon Polarizability 22.84 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6197 Blood Brain Barrier + 0.5615 Caco-2 permeable - 0.711 P-glycoprotein substrate Non-substrate 0.5126 P-glycoprotein inhibitor I Non-inhibitor 0.9641 P-glycoprotein inhibitor II Non-inhibitor 0.9359 Renal organic cation transporter Non-inhibitor 0.7195 CYP450 2C9 substrate Non-substrate 0.787 CYP450 2D6 substrate Non-substrate 0.7646 CYP450 3A4 substrate Non-substrate 0.8053 CYP450 1A2 substrate Non-inhibitor 0.8044 CYP450 2C9 inhibitor Non-inhibitor 0.87 CYP450 2D6 inhibitor Non-inhibitor 0.9238 CYP450 2C19 inhibitor Non-inhibitor 0.8822 CYP450 3A4 inhibitor Non-inhibitor 0.7985 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9903 Ames test Non AMES toxic 0.6575 Carcinogenicity Non-carcinogens 0.9279 Biodegradation Ready biodegradable 0.5915 Rat acute toxicity 1.9899 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.949 hERG inhibition (predictor II) Non-inhibitor 0.9282
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- CPD
- Uniprot ID
- O75976
- Uniprot Name
- Carboxypeptidase D
- Molecular Weight
- 152929.865 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52