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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzimidazoles
SubclassNot Available
Direct parentBenzimidazoles
Alternative parentsBenzamides; Benzoyl Derivatives; Pyrrolidines; Imidazoles; Primary Carboxylic Acid Amides; Dialkylamines; Carboxylic Acids; Polyamines; Enolates
Substituentsbenzoyl; benzene; pyrrolidine; imidazole; azole; carboxamide group; primary carboxylic acid amide; secondary aliphatic amine; carboxylic acid derivative; secondary amine; carboxylic acid; enolate; polyamine; 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 + 1.0
Blood Brain Barrier + 0.9597
Caco-2 permeable - 0.6466
P-glycoprotein substrate Substrate 0.7841
P-glycoprotein inhibitor I Non-inhibitor 0.9381
P-glycoprotein inhibitor II Non-inhibitor 0.8982
Renal organic cation transporter Non-inhibitor 0.7994
CYP450 2C9 substrate Non-substrate 0.8283
CYP450 2D6 substrate Non-substrate 0.7684
CYP450 3A4 substrate Non-substrate 0.5438
CYP450 1A2 substrate Inhibitor 0.5173
CYP450 2C9 substrate Non-inhibitor 0.7135
CYP450 2D6 substrate Non-inhibitor 0.8155
CYP450 2C19 substrate Non-inhibitor 0.652
CYP450 3A4 substrate Non-inhibitor 0.8474
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8153
Ames test Non AMES toxic 0.7068
Carcinogenicity Non-carcinogens 0.9098
Biodegradation Not ready biodegradable 0.9874
Rat acute toxicity 2.4847 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9961
hERG inhibition (predictor II) Non-inhibitor 0.5162
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.75e-01 g/lALOGPS
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 area83.8ChemAxon
rotatable bond count2ChemAxon
refractivity68.62ChemAxon
polarizability26.31ChemAxon
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 Compound11960529
PubChem Substance99443703
ChemSpider10134775
HET78P
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