Cysteine-S-Acetamide

Identification

Name
Cysteine-S-Acetamide
Accession Number
DB02987  (EXPT03271)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
LAH55Q7GIH
CAS number
Not Available
Weight
Average: 178.21
Monoisotopic: 178.041212886
Chemical Formula
C5H10N2O3S
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[[email protected]@H](CSCC(N)=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot AvailableHuman
U2'-5'-oligoadenylate synthase 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
17754220
PubChem Substance
46509176
ChemSpider
16744260
HET
YCM
PDB Entries
1l0q / 1n1x / 1n3z / 1px5 / 1tjg / 1tjh / 1tji / 1tq9 / 2a8p / 2a8q
show 65 more

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
L-cysteine-s-conjugate / Alpha-amino acid / L-alpha-amino acid / Carboxamide group / Primary carboxylic acid amide / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Dialkylthioether / Sulfenyl compound
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:06