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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
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: 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
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
  • Phenylalkylamine
  • Substituted aniline
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Aniline
  • Benzenoid
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Carboximidamide
  • Secondary amine
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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+0.9554
Blood Brain Barrier+0.9294
Caco-2 permeable+0.5296
P-glycoprotein substrateSubstrate0.7281
P-glycoprotein inhibitor INon-inhibitor0.8573
P-glycoprotein inhibitor IIInhibitor0.6767
Renal organic cation transporterInhibitor0.7598
CYP450 2C9 substrateNon-substrate0.7664
CYP450 2D6 substrateNon-substrate0.6814
CYP450 3A4 substrateNon-substrate0.5495
CYP450 1A2 substrateInhibitor0.6161
CYP450 2C9 substrateNon-inhibitor0.8527
CYP450 2D6 substrateInhibitor0.5255
CYP450 2C19 substrateNon-inhibitor0.5451
CYP450 3A4 substrateNon-inhibitor0.619
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5489
Ames testAMES toxic0.534
CarcinogenicityNon-carcinogens0.8458
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6115 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9464
hERG inhibition (predictor II)Inhibitor0.5402
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0447 mg/mLALOGPS
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 Area97.54 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.53 m3·mol-1ChemAxon
Polarizability48.71 Å3ChemAxon
Number of Rings5ChemAxon
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. 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