NAV

2-Amino-3-Oxo-4-Sulfo-Butyric Acid

Identification

Generic Name
2-Amino-3-Oxo-4-Sulfo-Butyric Acid
DrugBank Accession Number
DB02735
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 201.15
Monoisotopic: 200.994322743
Chemical Formula
C3H7NO7S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USteryl-sulfataseNot 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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Serine and derivatives
Alternative Parents
L-alpha-amino acids / Beta hydroxy acids and derivatives / Sulfuric acid monoesters / Alkyl sulfates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Aliphatic acyclic compound / Alkyl sulfate / Alpha-amino acid / Amine / Amino acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Hydroxy acid
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
MNJOBAOHZQQXIK-GPKNORDASA-N
InChI
InChI=1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1
IUPAC Name
(2S,3S)-2-amino-3-hydroxy-3-(sulfooxy)propanoic acid
SMILES
[H][C@@](N)(C(O)=O)[C@@]([H])(O)OS(O)(=O)=O

References

General References
Not Available
PubChem Compound
131704218
PubChem Substance
46505449
ChemSpider
59053651
ZINC
ZINC000263620751
PDBe Ligand
ALS
PDB Entries
1fsu / 1p49 / 5fql / 6ioz / 8eg3

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 Solubility24.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-3Chemaxon
logS-0.92ALOGPS
pKa (Strongest Acidic)-2.2Chemaxon
pKa (Strongest Basic)8.03Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area147.15 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity33.06 m3·mol-1Chemaxon
Polarizability15.14 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5051
Blood Brain Barrier+0.8741
Caco-2 permeable-0.6683
P-glycoprotein substrateNon-substrate0.8919
P-glycoprotein inhibitor INon-inhibitor0.9519
P-glycoprotein inhibitor IINon-inhibitor0.9941
Renal organic cation transporterNon-inhibitor0.9717
CYP450 2C9 substrateNon-substrate0.8972
CYP450 2D6 substrateNon-substrate0.8257
CYP450 3A4 substrateNon-substrate0.7505
CYP450 1A2 substrateNon-inhibitor0.7508
CYP450 2C9 inhibitorNon-inhibitor0.7875
CYP450 2D6 inhibitorNon-inhibitor0.9089
CYP450 2C19 inhibitorNon-inhibitor0.7704
CYP450 3A4 inhibitorNon-inhibitor0.9699
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9936
Ames testNon AMES toxic0.7054
CarcinogenicityCarcinogens 0.6862
BiodegradationNot ready biodegradable0.5885
Rat acute toxicity1.9106 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9663
hERG inhibition (predictor II)Non-inhibitor0.9508
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-MSsplash10-00di-9300000000-b315103a28284be07a59
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-7790000000-e9c856a0da3e6d7d5eb0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9400000000-c77a9eaddde0b3d277b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-076r-9000000000-4e9a9523023867002ab1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-474b3082af9179c3b133
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-4aecf6049ae21a9ec83d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-c8e17c1ff9c9d066efb1
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]-136.07631
predicted
DeepCCS 1.0 (2019)
[M+H]+138.46019
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.37202
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Steryl-sulfatase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sulfuric ester hydrolase activity
Specific Function
Conversion of sulfated steroid precursors to estrogens during pregnancy.
Gene Name
STS
Uniprot ID
P08842
Uniprot Name
Steryl-sulfatase
Molecular Weight
65491.72 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]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45