Beta-3-Serine
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Identification
- Generic Name
- Beta-3-Serine
- DrugBank Accession Number
- DB02904
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 119.1192
Monoisotopic: 119.058243159 - Chemical Formula
- C4H9NO3
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Beta hydroxy acids and derivatives / 1,3-aminoalcohols / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Amine / Amino acid / Beta amino acid or derivatives / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / 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
- UHLNJPIGFDWGTP-VKHMYHEASA-N
- InChI
- InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
- IUPAC Name
- (2S)-3-amino-2-(hydroxymethyl)propanoic acid
- SMILES
- [H][C@](CN)(CO)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753872
- PubChem Substance
- 46508484
- ChemSpider
- 16743752
- ZINC
- ZINC000012502811
- PDBe Ligand
- BSE
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 465.0 mg/mL ALOGPS logP -3.4 ALOGPS logP -3.9 Chemaxon logS 0.59 ALOGPS pKa (Strongest Acidic) 3.75 Chemaxon pKa (Strongest Basic) 9.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 27.05 m3·mol-1 Chemaxon Polarizability 11.36 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 + 0.8734 Blood Brain Barrier + 0.5625 Caco-2 permeable - 0.7036 P-glycoprotein substrate Non-substrate 0.815 P-glycoprotein inhibitor I Non-inhibitor 0.9814 P-glycoprotein inhibitor II Non-inhibitor 0.9493 Renal organic cation transporter Non-inhibitor 0.898 CYP450 2C9 substrate Non-substrate 0.896 CYP450 2D6 substrate Non-substrate 0.8562 CYP450 3A4 substrate Non-substrate 0.8699 CYP450 1A2 substrate Non-inhibitor 0.9147 CYP450 2C9 inhibitor Non-inhibitor 0.9322 CYP450 2D6 inhibitor Non-inhibitor 0.9505 CYP450 2C19 inhibitor Non-inhibitor 0.9397 CYP450 3A4 inhibitor Non-inhibitor 0.9641 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9822 Ames test Non AMES toxic 0.8646 Carcinogenicity Non-carcinogens 0.6517 Biodegradation Ready biodegradable 0.8512 Rat acute toxicity 1.1831 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.972 hERG inhibition (predictor II) Non-inhibitor 0.9599
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-5740d219690780884609 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-6900000000-2d0f5039d75c3507c409 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-f99bfd85ea140876b2d9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-1f8a4c66875938c5b06c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pi0-9300000000-fbdb534fcbc4a81261f0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-af02109af16e1d24c26a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ac3-9000000000-e37b20b09ab19ec229f7 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]- 119.4180671 predictedDarkChem Lite v0.1.0 [M-H]- 116.30008 predictedDeepCCS 1.0 (2019) [M+H]+ 120.0944671 predictedDarkChem Lite v0.1.0 [M+H]+ 119.760666 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.3546671 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.46405 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