Identification
- Generic Name
- N-acetylhistamine
- DrugBank Accession Number
- DB04622
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-acetylhistamine (DB04622)
- 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
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutaminyl-peptide cyclotransferase 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" 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
- 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
- External Links
- 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 Learn More" title="About Clinical Trials" 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 2.84 mg/mL ALOGPS logP -0.18 ALOGPS logP -1.2 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 12.94 Chemaxon pKa (Strongest Basic) 6.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 41.67 m3·mol-1 Chemaxon Polarizability 16.24 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.9585 Caco-2 permeable - 0.5438 P-glycoprotein substrate Substrate 0.5707 P-glycoprotein inhibitor I Non-inhibitor 0.8672 P-glycoprotein inhibitor II Non-inhibitor 0.8495 Renal organic cation transporter Non-inhibitor 0.6566 CYP450 2C9 substrate Non-substrate 0.8046 CYP450 2D6 substrate Non-substrate 0.762 CYP450 3A4 substrate Non-substrate 0.6459 CYP450 1A2 substrate Non-inhibitor 0.6847 CYP450 2C9 inhibitor Non-inhibitor 0.8393 CYP450 2D6 inhibitor Non-inhibitor 0.8732 CYP450 2C19 inhibitor Non-inhibitor 0.8098 CYP450 3A4 inhibitor Non-inhibitor 0.7972 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7777 Ames test Non AMES toxic 0.8284 Carcinogenicity Non-carcinogens 0.9213 Biodegradation Not ready biodegradable 0.7628 Rat acute toxicity 2.0056 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.752
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.1376839 predictedDarkChem Lite v0.1.0 [M-H]- 133.4741839 predictedDarkChem Lite v0.1.0 [M-H]- 133.1580839 predictedDarkChem Lite v0.1.0 [M-H]- 127.70436 predictedDeepCCS 1.0 (2019) [M+H]+ 134.4520839 predictedDarkChem Lite v0.1.0 [M+H]+ 134.5519839 predictedDarkChem Lite v0.1.0 [M+H]+ 133.9114839 predictedDarkChem Lite v0.1.0 [M+H]+ 131.13556 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.3684839 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.6347839 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.3282839 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.34026 predictedDeepCCS 1.0 (2019)
Targets
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- 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