[(1S)-4-[[Amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]-1-carboxybutyl]azanium
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Identification
- Generic Name
- [(1S)-4-[[Amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]-1-carboxybutyl]azanium
- DrugBank Accession Number
- DB04671
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 279.337
Monoisotopic: 279.112700806 - Chemical Formula
- C9H19N4O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UArginine deiminase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-cysteine-S-conjugates
- Alternative Parents
- L-alpha-amino acids / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Isothioureas / Amino acids / Sulfenyl compounds / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides show 5 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboximidamide / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FBDBZWJNHYXEKT-WDSKDSINSA-O
- InChI
- InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1
- IUPAC Name
- (1S)-4-[(E)-[amino({[(2R)-2-amino-2-carboxyethyl]sulfanyl})methylidene]amino]-1-carboxybutan-1-aminium
- SMILES
- N[C@@H](CS\C(N)=N\CCC[C@H]([NH3+])C(O)=O)C(O)=O
References
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 0.535 mg/mL ALOGPS logP -2.6 ALOGPS logP -5.5 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 9.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 166.64 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 78.03 m3·mol-1 Chemaxon Polarizability 28.41 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00e9-8980000000-c0aee252945938201441 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.50696 predictedDeepCCS 1.0 (2019) [M+H]+ 163.41527 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.53638 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsArginine deiminase
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Arginine deiminase activity
- Specific Function
- Not Available
- Gene Name
- arcA
- Uniprot ID
- P13981
- Uniprot Name
- Arginine deiminase
- Molecular Weight
- 46435.635 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52