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Identification
Name2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine
Accession NumberDB04442  (EXPT00015)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 253.2593
Monoisotopic: 253.096359999
Chemical FormulaC13H11N5O
InChI KeyNot Available
InChI
IUPAC Name
{amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1,3-benzodiazol-5-yl]methylidene}azanium
SMILES
NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC=CNC1=O
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot 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
Property Value Probability
Human Intestinal Absorption + 0.8901
Blood Brain Barrier + 0.9357
Caco-2 permeable - 0.6879
P-glycoprotein substrate Non-substrate 0.6081
P-glycoprotein inhibitor I Non-inhibitor 0.9155
P-glycoprotein inhibitor II Non-inhibitor 0.9199
Renal organic cation transporter Non-inhibitor 0.7245
CYP450 2C9 substrate Non-substrate 0.7512
CYP450 2D6 substrate Non-substrate 0.8086
CYP450 3A4 substrate Non-substrate 0.5961
CYP450 1A2 substrate Inhibitor 0.8437
CYP450 2C9 substrate Non-inhibitor 0.8562
CYP450 2D6 substrate Non-inhibitor 0.8246
CYP450 2C19 substrate Non-inhibitor 0.6655
CYP450 3A4 substrate Non-inhibitor 0.8124
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8259
Ames test Non AMES toxic 0.5683
Carcinogenicity Non-carcinogens 0.9279
Biodegradation Not ready biodegradable 0.9941
Rat acute toxicity 2.5867 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.995
hERG inhibition (predictor II) Non-inhibitor 0.692
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.10e-01 g/lALOGPS
logP-0.08ALOGPS
logP0.88ChemAxon
logS-3.1ALOGPS
pKa (strongest acidic)11.29ChemAxon
pKa (strongest basic)10.59ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area106.49ChemAxon
rotatable bond count2ChemAxon
refractivity82.66ChemAxon
polarizability26.65ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5353308
PubChem Substance46506935
HET120
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

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