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Identification
NameN-ACETYLHISTAMINE
Accession NumberDB04622
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 153.1817
Monoisotopic: 153.090211989
Chemical FormulaC7H11N3O
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentImidazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Acetamide
  • Imidazole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0uxr-3900000000-d8ae05cd513aafb1e8b8View in MoNA
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 after the second residue. Also catalyzes N-terminal pyroglutamate formation. In vitro, catalyzes pyroglutamate formation of N-terminally truncated form of APP amyloid-beta peptides [Glu-3]-beta-amyloid...
Gene Name:
QPCT
Uniprot ID:
Q16769
Molecular Weight:
40876.14 Da
Comments
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25