N-ACETYLHISTAMINE

Identification

Name
N-ACETYLHISTAMINE
Accession Number
DB04622
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 153.1817
Monoisotopic: 153.090211989
Chemical Formula
C7H11N3O
InChI Key
XJWPISBUKWZALE-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
IUPAC Name
N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILES
CC(=O)NCCC1=CN=CN1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutaminyl-peptide cyclotransferaseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB13253
KEGG Compound
C05135
PubChem Compound
69602
PubChem Substance
46505086
ChemSpider
62805
BindingDB
7949
ChEBI
28483
ChEMBL
CHEMBL1230893
HET
AHN
PDB Entries
2afw / 3pb8 / 3tw1

Clinical Trials

Clinical Trials
Not Available

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 Solubility2.83 mg/mLALOGPS
logP-0.46ALOGPS
logP-1.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.67 m3·mol-1ChemAxon
Polarizability16.22 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.9585
Caco-2 permeable-0.5438
P-glycoprotein substrateSubstrate0.5707
P-glycoprotein inhibitor INon-inhibitor0.8672
P-glycoprotein inhibitor IINon-inhibitor0.8495
Renal organic cation transporterNon-inhibitor0.6566
CYP450 2C9 substrateNon-substrate0.8046
CYP450 2D6 substrateNon-substrate0.762
CYP450 3A4 substrateNon-substrate0.6459
CYP450 1A2 substrateNon-inhibitor0.6847
CYP450 2C9 inhibitorNon-inhibitor0.8393
CYP450 2D6 inhibitorNon-inhibitor0.8732
CYP450 2C19 inhibitorNon-inhibitor0.8098
CYP450 3A4 inhibitorNon-inhibitor0.7972
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7777
Ames testNon AMES toxic0.8284
CarcinogenicityNon-carcinogens0.9213
BiodegradationNot ready biodegradable0.7628
Rat acute toxicity2.0056 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9785
hERG inhibition (predictor II)Non-inhibitor0.752
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-MSsplash10-0uxr-3900000000-d8ae05cd513aafb1e8b8
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-0uxr-3900000000-d8ae05cd513aafb1e8b8
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0900000000-2dfb1ae92e261d890924
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-d0bc73206be68067f9a5
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0900000000-835331e6a6b0dc9ff0bb
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-4900000000-57a127cb56f0680d010c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9200000000-0b6fc56d8ae42e3e9d68
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9000000000-e259ccc99fabcad89477
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-27c24608d70cabc3f3be
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-9500000000-f695664eaae1501afed2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-9000000000-2ac0af2751c6c863cf8b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-9000000000-8063da1e33f922c07a87
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-014j-9000000000-fba02d7e1796abce7418

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
N-acetyl-2-arylethylamines
Alternative Parents
Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
N-acetyl-2-arylethylamine / Azole / Imidazole / Heteroaromatic compound / Secondary carboxylic acid amide / Organoheterocyclic compound / Azacycle / Organic nitrogen compound / Hydrocarbon derivative / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
imidazoles, acetamides (CHEBI:28483)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Responsible for the biosynthesis of pyroglutamyl peptides. Has a bias against acidic and tryptophan residues adjacent to the N-terminal glutaminyl residue and a lack of importance of chain length a...
Gene Name
QPCT
Uniprot ID
Q16769
Uniprot Name
Glutaminyl-peptide cyclotransferase
Molecular Weight
40876.14 Da

Drug created on September 11, 2007 11:49 / Updated on November 09, 2017 03:44