NAV

N-Acetyl-Serine

Identification

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

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
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
Target Actions Organism
UCoagulation factor XIII A chain Not Available Humans
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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
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Substituents
Acetamide/Alcohol/Aliphatic acyclic compound/Beta-hydroxy acid/Carbonyl group/Carboxamide group/Carboxylic acid/Hydrocarbon derivative/Hydroxy acid/Monocarboxylic acid or derivatives
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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

一般引用
Not Available
Human Metabolome Database
HMDB0002931
PubChem Compound
65249
PubChem Substance
46504512
ChemSpider
58744
ChEBI
45441
ZINC
ZINC000000158173
PDBe Ligand
SAC
PDB Entries
1b0b/1 evu/1r4s/1r4u/1r51/1r56/1v54/1v55/1wrr/1ws2…
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Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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 84.6 mg/mL ALOGPS
logP -1.4 ALOGPS
logP -1.8 Chemaxon
logS -0.24 ALOGPS
pKa (Strongest Acidic) 3.61 Chemaxon
pKa (Strongest Basic) -2 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 86.63 Å2 Chemaxon
Rotatable Bond Count 3 Chemaxon
Refractivity 31.48 m3·mol-1 Chemaxon
Polarizability 13.43 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-likeRule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.6685
Blood Brain Barrier + 0.8915
Caco-2 permeable - 0.8344
P-glycoprotein substrate Non-substrate 0.7277
P-glycoprotein inhibitor I Non-inhibitor 0.9716
P-glycoprotein inhibitor II Non-inhibitor 0.9632
Renal organic cation transporter Non-inhibitor 0.9659
CYP450 2C9 substrate Non-substrate 0.7893
CYP450 2D6 substrate Non-substrate 0.8493
CYP450 3A4 substrate Non-substrate 0.7037
CYP450 1A2 substrate Non-inhibitor 0.9124
CYP450 2C9 inhibitor Non-inhibitor 0.9081
CYP450 2D6 inhibitor Non-inhibitor 0.9425
CYP450 2C19 inhibitor Non-inhibitor 0.9419
CYP450 3A4 inhibitor Non-inhibitor 0.9288
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9898
Ames test Non AMES toxic 0.6342
Carcinogenicity Non-carcinogens 0.8884
Biodegradation Ready biodegradable 0.9719
Rat acute toxicity 1.5161 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9956
hERG inhibition (predictor II) Non-inhibitor 0.9802
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
GC-MS Spectrum - GC-MS (2 TMS) GC-MS splash10-0v4r-1910000000-55bfa57992b993e5736a
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
GC-MS Spectrum - GC-MS GC-MS splash10-0v4r-1910000000-55bfa57992b993e5736a
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-2900000000-cbbd7e861694a1b35ef0
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0il9-9500000000-450a2fd0cc806534a001
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001c-9000000000-92b250da801d4279b0ce
预测MS / MS谱- 10 v,负(注释d) Predicted LC-MS/MS splash10-0f6t-2900000000-4a518dea349294701f1d
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ugs-9800000000-1fd980296f0d35c624aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9100000000-b2ff3e9d761c45d69c15
1H NMR Spectrum 1D NMR Not Applicable
[1H,13C] 2D NMR Spectrum 2D NMR Not Applicable

Targets

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Details 1.Coagulation factor XIII A chain
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
分子量
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