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Identification
NameN-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
Accession NumberDB06936
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: 344.4512
Monoisotopic: 344.22122616
Chemical FormulaC19H28N4O2
InChI KeyAEKJCSNKYXWOAQ-INIZCTEOSA-N
InChI
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC=C(C=C1)C(N)=N
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Phenylmethylamine
  • N-acylpyrrolidine
  • Benzylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid amide
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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+0.982
Blood Brain Barrier+0.6007
Caco-2 permeable-0.686
P-glycoprotein substrateSubstrate0.7904
P-glycoprotein inhibitor INon-inhibitor0.7846
P-glycoprotein inhibitor IINon-inhibitor0.7861
Renal organic cation transporterNon-inhibitor0.5294
CYP450 2C9 substrateNon-substrate0.783
CYP450 2D6 substrateNon-substrate0.7388
CYP450 3A4 substrateNon-substrate0.5607
CYP450 1A2 substrateNon-inhibitor0.8199
CYP450 2C9 substrateNon-inhibitor0.7383
CYP450 2D6 substrateNon-inhibitor0.8536
CYP450 2C19 substrateNon-inhibitor0.5566
CYP450 3A4 substrateNon-inhibitor0.919
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.884
Ames testNon AMES toxic0.7816
CarcinogenicityNon-carcinogens0.8659
BiodegradationNot ready biodegradable0.9367
Rat acute toxicity2.4277 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9542
hERG inhibition (predictor II)Non-inhibitor0.752
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.163 mg/mLALOGPS
logP1.42ALOGPS
logP1.45ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.36ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.28 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.01 m3·mol-1ChemAxon
Polarizability39.26 Å3ChemAxon
Number of Rings2ChemAxon
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. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 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

Comments
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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04