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Identification
Name2-phenyl-1H-imidazole-4-carboxylic acid
Accession NumberDB07803
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: 188.1827
Monoisotopic: 188.05857751
Chemical FormulaC10H8N2O2
InChI KeyInChIKey=XCAXKZJNJCKTQH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
IUPAC Name
2-phenyl-1H-imidazole-4-carboxylic acid
SMILES
OC(=O)C1=CNC(=N1)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 2-phenylimidazole
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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+0.9944
Blood Brain Barrier+0.8807
Caco-2 permeable-0.6253
P-glycoprotein substrateNon-substrate0.7545
P-glycoprotein inhibitor INon-inhibitor0.9861
P-glycoprotein inhibitor IINon-inhibitor0.9347
Renal organic cation transporterNon-inhibitor0.931
CYP450 2C9 substrateNon-substrate0.7823
CYP450 2D6 substrateNon-substrate0.8568
CYP450 3A4 substrateNon-substrate0.8608
CYP450 1A2 substrateInhibitor0.5331
CYP450 2C9 inhibitorNon-inhibitor0.9118
CYP450 2D6 inhibitorNon-inhibitor0.9577
CYP450 2C19 inhibitorNon-inhibitor0.5179
CYP450 3A4 inhibitorNon-inhibitor0.8951
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9272
Ames testNon AMES toxic0.7841
CarcinogenicityNon-carcinogens0.8963
BiodegradationNot ready biodegradable0.7045
Rat acute toxicity2.4076 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9881
hERG inhibition (predictor II)Non-inhibitor0.9498
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 Solubility3.17 mg/mLALOGPS
logP1.83ALOGPS
logP0.27ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)5.47ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.98 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61 m3·mol-1ChemAxon
Polarizability19.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
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
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Beta-lactamase activity
Specific Function:
This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
Gene Name:
ampC
Uniprot ID:
P00811
Molecular Weight:
41555.3 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07