Beta-3-Cysteine
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Identification
- Generic Name
- Beta-3-Cysteine
- DrugBank Accession Number
- DB02780
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 135.185
Monoisotopic: 135.035399227 - Chemical Formula
- C4H9NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnvelope glycoprotein gp160 Not Available HIV-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
- External Links
- PDB Entries
- 1j8z
Clinical Trials
- Clinical Trials
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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 13.5 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.7 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 4.06 Chemaxon pKa (Strongest Basic) 10.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 32.85 m3·mol-1 Chemaxon Polarizability 13.36 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 + 0.9331 Blood Brain Barrier + 0.7482 Caco-2 permeable - 0.6594 P-glycoprotein substrate Non-substrate 0.8517 P-glycoprotein inhibitor I Non-inhibitor 0.982 P-glycoprotein inhibitor II Non-inhibitor 0.9544 Renal organic cation transporter Non-inhibitor 0.9021 CYP450 2C9 substrate Non-substrate 0.8799 CYP450 2D6 substrate Non-substrate 0.8318 CYP450 3A4 substrate Non-substrate 0.8618 CYP450 1A2 substrate Non-inhibitor 0.9353 CYP450 2C9 inhibitor Non-inhibitor 0.9149 CYP450 2D6 inhibitor Non-inhibitor 0.9635 CYP450 2C19 inhibitor Non-inhibitor 0.958 CYP450 3A4 inhibitor Non-inhibitor 0.9809 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9787 Ames test Non AMES toxic 0.6446 Carcinogenicity Non-carcinogens 0.6303 Biodegradation Not ready biodegradable 0.5176 Rat acute toxicity 1.6411 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9605 hERG inhibition (predictor II) Non-inhibitor 0.9363
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002o-9000000000-9aea577157ec41636f58 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9500000000-b6ae4f33a73d60488837 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-7900000000-25219ffe43d6a7aa3cc3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zgi-9300000000-23c2f13d73dadd5900b2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-9000000000-f78b5178f48eafcd1516 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-7b96d27556d68c9cd5d0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-602b5a726e784a55295d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 119.911545 predictedDeepCCS 1.0 (2019) [M+H]+ 123.742004 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.3911 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEnvelope glycoprotein gp160
- Kind
- Protein
- Organism
- HIV-1
- Pharmacological action
- Unknown
- General 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 precursor is then proteolytically cleaved in the trans-Golgi and thereby activated by cellular furin or furin-like proteases to produce gp120 and gp41.
- Specific Function
- structural molecule activity
- 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