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Identification
Name4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine
Accession NumberDB02354  (EXPT02739)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 423.5129
Monoisotopic: 423.217143835
Chemical FormulaC25H25N7
InChI KeyIRKPNOLLMNHSOU-UHFFFAOYSA-N
InChI
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
IUPAC Name
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide
SMILES
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzimidazoles
SubclassNot Available
Direct parentBenzimidazoles
Alternative parentsBenzene and Substituted Derivatives; N-substituted Imidazoles; Polyamines; Carboxamidines; Secondary Amines
Substituentsn-substituted imidazole; benzene; imidazole; azole; amidine; secondary amine; polyamine; carboxylic acid amidine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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).
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 + 0.9554
Blood Brain Barrier + 0.9294
Caco-2 permeable + 0.5296
P-glycoprotein substrate Substrate 0.7281
P-glycoprotein inhibitor I Non-inhibitor 0.8573
P-glycoprotein inhibitor II Inhibitor 0.6767
Renal organic cation transporter Inhibitor 0.7598
CYP450 2C9 substrate Non-substrate 0.7664
CYP450 2D6 substrate Non-substrate 0.6814
CYP450 3A4 substrate Non-substrate 0.5495
CYP450 1A2 substrate Inhibitor 0.6161
CYP450 2C9 substrate Non-inhibitor 0.8527
CYP450 2D6 substrate Inhibitor 0.5255
CYP450 2C19 substrate Non-inhibitor 0.5451
CYP450 3A4 substrate Non-inhibitor 0.619
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5489
Ames test AMES toxic 0.534
Carcinogenicity Non-carcinogens 0.8458
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6115 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9464
hERG inhibition (predictor II) Inhibitor 0.5402
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.47e-02 g/lALOGPS
logP4.68ALOGPS
logP3.03ChemAxon
logS-4ALOGPS
pKa (strongest acidic)18.16ChemAxon
pKa (strongest basic)12.52ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area97.54ChemAxon
rotatable bond count6ChemAxon
refractivity138.53ChemAxon
polarizability48.71ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound445756
PubChem Substance46506387
ChemSpider393305
BindingDB17297
HETR11
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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