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Identification
Name2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine
Accession NumberDB02193  (EXPT00728)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 253.2792
Monoisotopic: 253.108936058
Chemical FormulaC14H13N4O
InChI KeyCDVCRKGBQLPJRQ-ZROIWOOFSA-O
InChI
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9-
IUPAC Name
[amino({2-[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]-2,3-dihydro-1H-1,3-benzodiazol-5-yl})methylidene]azanium
SMILES
NC(=[NH2+])C1=CC2=C(N\C(N2)=C2/C=CC=CC2=O)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Quinomethane
  • O-quinomethane
  • Benzenoid
  • Vinylogous amide
  • Cyclic alcohol
  • Cyclic ketone
  • Ketone
  • Ketene acetal or derivatives
  • Azacycle
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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+0.9756
Blood Brain Barrier+0.7655
Caco-2 permeable-0.6452
P-glycoprotein substrateSubstrate0.6313
P-glycoprotein inhibitor INon-inhibitor0.7844
P-glycoprotein inhibitor IINon-inhibitor0.8179
Renal organic cation transporterNon-inhibitor0.6718
CYP450 2C9 substrateNon-substrate0.7978
CYP450 2D6 substrateNon-substrate0.7904
CYP450 3A4 substrateNon-substrate0.6157
CYP450 1A2 substrateInhibitor0.6532
CYP450 2C9 substrateNon-inhibitor0.5799
CYP450 2D6 substrateNon-inhibitor0.6397
CYP450 2C19 substrateInhibitor0.5275
CYP450 3A4 substrateNon-inhibitor0.8566
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6511
Ames testAMES toxic0.547
CarcinogenicityNon-carcinogens0.9158
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6261 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9394
hERG inhibition (predictor II)Non-inhibitor0.7402
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0953 mg/mLALOGPS
logP-0.11ALOGPS
logP1.08ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)16.66ChemAxon
pKa (Strongest Basic)12.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area92.74 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.49 m3·mol-1ChemAxon
Polarizability27.37 Å3ChemAxon
Number of Rings3ChemAxon
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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 Details

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

2. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

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

3. Urokinase-type plasminogen activator

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Urokinase-type plasminogen activator P00749 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17