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Identification
Name(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Accession NumberDB07232
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: 244.2923
Monoisotopic: 244.132411154
Chemical FormulaC13H16N4O
InChI KeyJNAHVYVRKWKWKQ-CYBMUJFWSA-N
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
IUPAC Name
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide
SMILES
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1
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
  • Benzamide
  • Benzoyl
  • Aralkylamine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrolidine
  • Imidazole
  • Azole
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+1.0
Blood Brain Barrier+0.9597
Caco-2 permeable-0.6466
P-glycoprotein substrateSubstrate0.7841
P-glycoprotein inhibitor INon-inhibitor0.9381
P-glycoprotein inhibitor IINon-inhibitor0.8982
Renal organic cation transporterNon-inhibitor0.7994
CYP450 2C9 substrateNon-substrate0.8283
CYP450 2D6 substrateNon-substrate0.7684
CYP450 3A4 substrateNon-substrate0.5438
CYP450 1A2 substrateInhibitor0.5173
CYP450 2C9 substrateNon-inhibitor0.7135
CYP450 2D6 substrateNon-inhibitor0.8155
CYP450 2C19 substrateNon-inhibitor0.652
CYP450 3A4 substrateNon-inhibitor0.8474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8153
Ames testNon AMES toxic0.7068
CarcinogenicityNon-carcinogens0.9098
BiodegradationNot ready biodegradable0.9874
Rat acute toxicity2.4847 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Non-inhibitor0.5162
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.275 mg/mLALOGPS
logP1.1ALOGPS
logP0.18ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.8 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.62 m3·mol-1ChemAxon
Polarizability26.31 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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Poly [ADP-ribose] polymerase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Poly [ADP-ribose] polymerase 1 P09874 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. Poly [ADP-ribose] polymerase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Poly [ADP-ribose] polymerase 2 Q9UGN5 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 September 15, 2010 15:19 / Updated on September 16, 2013 18:05