N-acetylhistamine

Identification

Generic Name
N-acetylhistamine
DrugBank Accession Number
DB04622
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 153.1817
Monoisotopic: 153.090211989
Chemical Formula
C7H11N3O
Synonyms
  • 4-(2-acetamidoethyl)imidazole
  • 4-(2-acetylaminoethyl)imidazole
  • 4-(beta-Acetylaminoethyl)imidazole
  • α-N-acetylhistamine

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutaminyl-peptide cyclotransferaseNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-acetyl-2-arylethylamine / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
imidazoles, acetamides (CHEBI:28483)
Affected organisms
Not Available

Chemical Identifiers

UNII
E65S46EBQ6
CAS number
673-49-4
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=CNC=N1

References

General References
Not Available
Human Metabolome Database
HMDB0013253
KEGG Compound
C05135
PubChem Compound
69602
PubChem Substance
46505086
ChemSpider
62805
BindingDB
7949
ChEBI
28483
ChEMBL
CHEMBL1230893
ZINC
ZINC000000404262
PDBe Ligand
AHN
PDB Entries
2afw / 3pb8 / 3tw1 / 7d1e

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 Solubility2.84 mg/mLALOGPS
logP-0.18ALOGPS
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
Polarizability16.24 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-MSsplash10-003u-9200000000-c2cd0a732f2c5054c24d
GC-MS Spectrum - GC-MSGC-MSsplash10-0uxr-3900000000-d8ae05cd513aafb1e8b8
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0900000000-2dfb1ae92e261d890924
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-1900000000-0014211c88ebe0fdb474
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9500000000-7650c2f96911180ee0ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-9950a9dee5e36e935714
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pn-9200000000-a805ae8cb9bf5c4d70a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ftf-9000000000-bd0df8b95f56a499c7d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b631fb52e6441a5e689c
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]-133.1376839
predicted
DarkChem Lite v0.1.0
[M-H]-133.4741839
predicted
DarkChem Lite v0.1.0
[M-H]-133.1580839
predicted
DarkChem Lite v0.1.0
[M-H]-127.70436
predicted
DeepCCS 1.0 (2019)
[M+H]+134.4520839
predicted
DarkChem Lite v0.1.0
[M+H]+134.5519839
predicted
DarkChem Lite v0.1.0
[M+H]+133.9114839
predicted
DarkChem Lite v0.1.0
[M+H]+131.13556
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.3684839
predicted
DarkChem Lite v0.1.0
[M+Na]+133.6347839
predicted
DarkChem Lite v0.1.0
[M+Na]+133.3282839
predicted
DarkChem Lite v0.1.0
[M+Na]+140.34026
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52