NAV

Beta-3-Cysteine

Identification

Generic Name
Beta-3-Cysteine
DrugBank Accession Number
DB02780
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 135.185
Monoisotopic: 135.035399227
Chemical Formula
C4H9NO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEnvelope glycoprotein gp160Not AvailableHIV-1
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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Thia fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alkylthiol / Amine / Amino acid / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UGPZHAXXEJECMI-GSVOUGTGSA-N
InChI
InChI=1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
IUPAC Name
(3R)-3-amino-4-sulfanylbutanoic acid
SMILES
[H][C@](N)(CS)CC(O)=O

References

General References
Not Available
PubChem Compound
87087973
PubChem Substance
46507485
ChemSpider
59053662
PDBe Ligand
BCX
PDB Entries
1j8z

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 Solubility13.5 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.7Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)4.06Chemaxon
pKa (Strongest Basic)10.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity32.85 m3·mol-1Chemaxon
Polarizability13.36 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9331
Blood Brain Barrier+0.7482
Caco-2 permeable-0.6594
P-glycoprotein substrateNon-substrate0.8517
P-glycoprotein inhibitor INon-inhibitor0.982
P-glycoprotein inhibitor IINon-inhibitor0.9544
Renal organic cation transporterNon-inhibitor0.9021
CYP450 2C9 substrateNon-substrate0.8799
CYP450 2D6 substrateNon-substrate0.8318
CYP450 3A4 substrateNon-substrate0.8618
CYP450 1A2 substrateNon-inhibitor0.9353
CYP450 2C9 inhibitorNon-inhibitor0.9149
CYP450 2D6 inhibitorNon-inhibitor0.9635
CYP450 2C19 inhibitorNon-inhibitor0.958
CYP450 3A4 inhibitorNon-inhibitor0.9809
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9787
Ames testNon AMES toxic0.6446
CarcinogenicityNon-carcinogens0.6303
BiodegradationNot ready biodegradable0.5176
Rat acute toxicity1.6411 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9605
hERG inhibition (predictor II)Non-inhibitor0.9363
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-MSsplash10-002o-9000000000-9aea577157ec41636f58
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9500000000-b6ae4f33a73d60488837
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-7900000000-25219ffe43d6a7aa3cc3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgi-9300000000-23c2f13d73dadd5900b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-f78b5178f48eafcd1516
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-7b96d27556d68c9cd5d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-602b5a726e784a55295d
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]-119.911545
predicted
DeepCCS 1.0 (2019)
[M+H]+123.742004
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.3911
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Envelope glycoprotein gp160
Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Envelope glycoprotein gp160: Oligomerizes in the host endoplasmic reticulum into predominantly trimers. In a second time, gp160 transits in the host Golgi, where glycosylation is completed. The pre...
Gene Name
env
Uniprot ID
P12488
Uniprot Name
Envelope glycoprotein gp160
Molecular Weight
97202.505 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52