N-Acetyl-Serine

Identification

Generic Name
N-Acetyl-Serine
DrugBank Accession Number
DB02340
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 147.1293
Monoisotopic: 147.053157781
Chemical Formula
C5H9NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCoagulation factor XIII A chainNot 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 n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-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
N-acyl-L-alpha-amino acids
Alternative Parents
Serine and derivatives / Beta hydroxy acids and derivatives / Acetamides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Acetamide / Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Hydroxy acid / Monocarboxylic acid or derivatives
show 10 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N-acetyl-L-amino acid, acetyl-L-serine (CHEBI:45441)
Affected organisms
Not Available

Chemical Identifiers

UNII
W98518XGZ3
CAS number
16354-58-8
InChI Key
JJIHLJJYMXLCOY-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
IUPAC Name
(2S)-2-acetamido-3-hydroxypropanoic acid
SMILES
CC(=O)N[C@@H](CO)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0002931
PubChem Compound
65249
PubChem Substance
46504512
ChemSpider
58744
ChEBI
45441
ZINC
ZINC000000158173
PDBe Ligand
SAC
PDB Entries
1b0b / 1evu / 1r4s / 1r4u / 1r51 / 1r56 / 1v54 / 1v55 / 1wrr / 1ws2
show 137 more

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 Solubility84.6 mg/mLALOGPS
logP-1.4ALOGPS
logP-1.8Chemaxon
logS-0.24ALOGPS
pKa (Strongest Acidic)3.61Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.63 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity31.48 m3·mol-1Chemaxon
Polarizability13.43 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6685
Blood Brain Barrier+0.8915
Caco-2 permeable-0.8344
P-glycoprotein substrateNon-substrate0.7277
P-glycoprotein inhibitor INon-inhibitor0.9716
P-glycoprotein inhibitor IINon-inhibitor0.9632
Renal organic cation transporterNon-inhibitor0.9659
CYP450 2C9 substrateNon-substrate0.7893
CYP450 2D6 substrateNon-substrate0.8493
CYP450 3A4 substrateNon-substrate0.7037
CYP450 1A2 substrateNon-inhibitor0.9124
CYP450 2C9 inhibitorNon-inhibitor0.9081
CYP450 2D6 inhibitorNon-inhibitor0.9425
CYP450 2C19 inhibitorNon-inhibitor0.9419
CYP450 3A4 inhibitorNon-inhibitor0.9288
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9898
Ames testNon AMES toxic0.6342
CarcinogenicityNon-carcinogens0.8884
BiodegradationReady biodegradable0.9719
Rat acute toxicity1.5161 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9956
hERG inhibition (predictor II)Non-inhibitor0.9802
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0v4r-1910000000-55bfa57992b993e5736a
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9300000000-6b0aa9c8cd5d65af598e
GC-MS Spectrum - GC-MSGC-MSsplash10-0v4r-1910000000-55bfa57992b993e5736a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9700000000-809cfafbbfc52a6b3e48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-6900000000-3eecedc95a45e5eb5bd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06s9-9000000000-8f210d74f49240ae4892
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0537-9000000000-9f294ca24129db9b35fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-6c0f2c8b25fab9947391
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0add279449fcb4d6b6f1
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.2874365
predicted
DarkChem Lite v0.1.0
[M-H]-129.2689365
predicted
DarkChem Lite v0.1.0
[M-H]-129.3113365
predicted
DarkChem Lite v0.1.0
[M-H]-121.1335
predicted
DeepCCS 1.0 (2019)
[M+H]+129.3678365
predicted
DarkChem Lite v0.1.0
[M+H]+129.5694365
predicted
DarkChem Lite v0.1.0
[M+H]+129.2697365
predicted
DarkChem Lite v0.1.0
[M+H]+124.99921
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.6830365
predicted
DarkChem Lite v0.1.0
[M+Na]+128.7234365
predicted
DarkChem Lite v0.1.0
[M+Na]+128.6457365
predicted
DarkChem Lite v0.1.0
[M+Na]+133.90846
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein-glutamine gamma-glutamyltransferase activity
Specific Function
Factor XIII is activated by thrombin and calcium ion to a transglutaminase that catalyzes the formation of gamma-glutamyl-epsilon-lysine cross-links between fibrin chains, thus stabilizing the fibr...
Gene Name
F13A1
Uniprot ID
P00488
Uniprot Name
Coagulation factor XIII A chain
Molecular Weight
83266.805 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 July 02, 2020 13:15