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Identification
Name2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
Accession NumberDB06854
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: 328.3672
Monoisotopic: 328.132411154
Chemical FormulaC20H16N4O
InChI KeyInChIKey=LMGQGPVCSYOMNS-UHFFFAOYSA-N
InChI
InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
IUPAC Name
2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide
SMILES
NC(=N)C1=CC2=C(NC(=N2)C2=CC=CC(C3=CC=CC=C3)=C2O)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassPhenylbenzimidazoles
Direct ParentPhenylbenzimidazoles
Alternative Parents
Substituents
  • Phenylbenzimidazole
  • Biphenyl
  • 2-phenylimidazole
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+0.9905
Blood Brain Barrier+0.9259
Caco-2 permeable-0.7654
P-glycoprotein substrateNon-substrate0.5503
P-glycoprotein inhibitor INon-inhibitor0.9428
P-glycoprotein inhibitor IINon-inhibitor0.7813
Renal organic cation transporterNon-inhibitor0.6855
CYP450 2C9 substrateNon-substrate0.7283
CYP450 2D6 substrateNon-substrate0.7824
CYP450 3A4 substrateNon-substrate0.7197
CYP450 1A2 substrateInhibitor0.7997
CYP450 2C9 inhibitorNon-inhibitor0.6494
CYP450 2D6 inhibitorInhibitor0.7517
CYP450 2C19 inhibitorInhibitor0.7705
CYP450 3A4 inhibitorNon-inhibitor0.7945
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5938
Ames testAMES toxic0.6595
CarcinogenicityNon-carcinogens0.8984
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5802 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9725
hERG inhibition (predictor II)Non-inhibitor0.7089
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 Solubility0.00599 mg/mLALOGPS
logP3.48ALOGPS
logP3.16ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.85ChemAxon
pKa (Strongest Basic)10.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity118.86 m3·mol-1ChemAxon
Polarizability36.64 Å3ChemAxon
Number of Rings4ChemAxon
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
Human
Pharmacological action
unknown
General Function:
Thrombospondin receptor activity
Specific Function:
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing.
Gene Name:
F2
Uniprot ID:
P00734
Molecular Weight:
70036.295 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name:
PLAU
Uniprot ID:
P00749
Molecular Weight:
48507.09 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 15:17 / Updated on September 16, 2013 18:04