Identification
- Generic Name
- Cysteine-S-acetamide
- DrugBank Accession Number
- DB02987
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cysteine-S-acetamide (DB02987)
- Weight
- Average: 178.21
Monoisotopic: 178.041212886 - Chemical Formula
- C5H10N2O3S
- Synonyms
- S-(Carbamoylmethyl)cysteine
- S-Carbamidomethylcysteine
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 URibonuclease pancreatic Not Available Humans U2'-5'-oligoadenylate synthase 1 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 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 / Primary carboxylic acid amides / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LAH55Q7GIH
- CAS number
- 17528-66-4
- InChI Key
- VFKYKPOTSJWPIU-VKHMYHEASA-N
- InChI
- InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(carbamoylmethyl)sulfanyl]propanoic acid
- SMILES
- N[C@@H](CSCC(N)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754220
- PubChem Substance
- 46509176
- ChemSpider
- 16744260
- ZINC
- ZINC000001596714
- PDBe Ligand
- YCM
- PDB Entries
- 1l0q / 1n1x / 1n3z / 1px5 / 1tjg / 1tjh / 1tji / 1tq9 / 2a8p / 2a8q … show 110 more
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 21.5 mg/mL ALOGPS logP -3 ALOGPS logP -4 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 2.07 Chemaxon pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 40.93 m3·mol-1 Chemaxon Polarizability 17.1 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 + 0.8114 Blood Brain Barrier + 0.883 Caco-2 permeable - 0.7984 P-glycoprotein substrate Non-substrate 0.656 P-glycoprotein inhibitor I Non-inhibitor 0.9552 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9578 CYP450 2C9 substrate Non-substrate 0.8608 CYP450 2D6 substrate Non-substrate 0.8321 CYP450 3A4 substrate Non-substrate 0.7546 CYP450 1A2 substrate Non-inhibitor 0.9489 CYP450 2C9 inhibitor Non-inhibitor 0.954 CYP450 2D6 inhibitor Non-inhibitor 0.9588 CYP450 2C19 inhibitor Non-inhibitor 0.9518 CYP450 3A4 inhibitor Non-inhibitor 0.9121 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9946 Ames test Non AMES toxic 0.6663 Carcinogenicity Non-carcinogens 0.8902 Biodegradation Ready biodegradable 0.5348 Rat acute toxicity 1.7667 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9961 hERG inhibition (predictor II) Non-inhibitor 0.9729
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
- Ribonuclease a activity
- Specific Function
- Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
- Gene Name
- RNASE1
- Uniprot ID
- P07998
- Uniprot Name
- Ribonuclease pancreatic
- Molecular Weight
- 17644.125 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Interferon-induced, dsRNA-activated antiviral enzyme which plays a critical role in cellular innate antiviral response. In addition, it may also play a role in other cellular processes such as apop...
- Gene Name
- OAS1
- Uniprot ID
- P00973
- Uniprot Name
- 2'-5'-oligoadenylate synthase 1
- Molecular Weight
- 46028.165 Da
References
- 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