NAV

Beta-3-Serine

Identification

Generic Name
Beta-3-Serine
DrugBank Accession Number
DB02904
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 119.1192
Monoisotopic: 119.058243159
Chemical Formula
C4H9NO3
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
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
PubChem Compound
17753872
PubChem Substance
46508484
ChemSpider
16743752
ZINC
ZINC000012502811
PDBe Ligand
BSE

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 Solubility465.0 mg/mLALOGPS
logP-3.4ALOGPS
logP-3.9Chemaxon
logS0.59ALOGPS
pKa (Strongest Acidic)3.75Chemaxon
pKa (Strongest Basic)9.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.55 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity27.05 m3·mol-1Chemaxon
Polarizability11.36 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8734
Blood Brain Barrier+0.5625
Caco-2 permeable-0.7036
P-glycoprotein substrateNon-substrate0.815
P-glycoprotein inhibitor INon-inhibitor0.9814
P-glycoprotein inhibitor IINon-inhibitor0.9493
Renal organic cation transporterNon-inhibitor0.898
CYP450 2C9 substrateNon-substrate0.896
CYP450 2D6 substrateNon-substrate0.8562
CYP450 3A4 substrateNon-substrate0.8699
CYP450 1A2 substrateNon-inhibitor0.9147
CYP450 2C9 inhibitorNon-inhibitor0.9322
CYP450 2D6 inhibitorNon-inhibitor0.9505
CYP450 2C19 inhibitorNon-inhibitor0.9397
CYP450 3A4 inhibitorNon-inhibitor0.9641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9822
Ames testNon AMES toxic0.8646
CarcinogenicityNon-carcinogens0.6517
BiodegradationReady biodegradable0.8512
Rat acute toxicity1.1831 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.972
hERG inhibition (predictor II)Non-inhibitor0.9599
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-MSsplash10-001i-9000000000-5740d219690780884609
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-6900000000-2d0f5039d75c3507c409
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-f99bfd85ea140876b2d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-1f8a4c66875938c5b06c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pi0-9300000000-fbdb534fcbc4a81261f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-af02109af16e1d24c26a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac3-9000000000-e37b20b09ab19ec229f7
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]-119.4180671
predicted
DarkChem Lite v0.1.0
[M-H]-116.30008
predicted
DeepCCS 1.0 (2019)
[M+H]+120.0944671
predicted
DarkChem Lite v0.1.0
[M+H]+119.760666
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.3546671
predicted
DarkChem Lite v0.1.0
[M+Na]+128.46405
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