Cysteine-S-acetamide

Identification

Generic Name
Cysteine-S-acetamide
DrugBank Accession Number
DB02987
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 178.21
Monoisotopic: 178.041212886
Chemical Formula
C5H10N2O3S
Synonyms
  • S-(Carbamoylmethyl)cysteine
  • S-Carbamidomethylcysteine

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot AvailableHumans
U2'-5'-oligoadenylate synthase 1Not AvailableHumans
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
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
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 111 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility21.5 mg/mLALOGPS
logP-3ALOGPS
logP-4Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)2.07Chemaxon
pKa (Strongest Basic)8.83Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.41 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity40.93 m3·mol-1Chemaxon
Polarizability17.1 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8114
Blood Brain Barrier+0.883
Caco-2 permeable-0.7984
P-glycoprotein substrateNon-substrate0.656
P-glycoprotein inhibitor INon-inhibitor0.9552
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9578
CYP450 2C9 substrateNon-substrate0.8608
CYP450 2D6 substrateNon-substrate0.8321
CYP450 3A4 substrateNon-substrate0.7546
CYP450 1A2 substrateNon-inhibitor0.9489
CYP450 2C9 inhibitorNon-inhibitor0.954
CYP450 2D6 inhibitorNon-inhibitor0.9588
CYP450 2C19 inhibitorNon-inhibitor0.9518
CYP450 3A4 inhibitorNon-inhibitor0.9121
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9946
Ames testNon AMES toxic0.6663
CarcinogenicityNon-carcinogens0.8902
BiodegradationReady biodegradable0.5348
Rat acute toxicity1.7667 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Non-inhibitor0.9729
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9100000000-80d5b19f01e50d9e9254
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5eec789b2f10d4c84bec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-6b0b5bdb35876d4c43ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-d72d6aac522707ac135e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-59ba46916f6eec70e7eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c4079f6e9329dcf28cfa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-f19ca0235725ed501a85
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]-128.75388
predicted
DeepCCS 1.0 (2019)
[M+H]+132.58134
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.96446
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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
  1. 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