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Identification
NameArginineamide
Accession NumberDB02299  (EXPT00385)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 174.2241
Monoisotopic: 174.135485159
Chemical FormulaC6H16N5O
InChI KeyInChIKey=ULEBESPCVWBNIF-BYPYZUCNSA-O
InChI
InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1
IUPAC Name
[amino({[(4S)-4-amino-4-carbamoylbutyl]amino})methylidene]azanium
SMILES
N[C@@H](CCCNC(N)=[NH2+])C(N)=O
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
  • Fatty acyl
  • Fatty amide
  • Primary carboxylic acid amide
  • Guanidine
  • Carboxamide group
  • Carboximidamide
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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-0.5854
Blood Brain Barrier+0.9368
Caco-2 permeable-0.6945
P-glycoprotein substrateSubstrate0.5308
P-glycoprotein inhibitor INon-inhibitor0.9561
P-glycoprotein inhibitor IINon-inhibitor0.905
Renal organic cation transporterNon-inhibitor0.7396
CYP450 2C9 substrateNon-substrate0.828
CYP450 2D6 substrateNon-substrate0.6726
CYP450 3A4 substrateNon-substrate0.7424
CYP450 1A2 substrateNon-inhibitor0.8247
CYP450 2C9 inhibitorNon-inhibitor0.8838
CYP450 2D6 inhibitorNon-inhibitor0.9038
CYP450 2C19 inhibitorNon-inhibitor0.8456
CYP450 3A4 inhibitorNon-inhibitor0.9384
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9683
Ames testAMES toxic0.5958
CarcinogenicityNon-carcinogens0.9012
BiodegradationReady biodegradable0.6851
Rat acute toxicity2.2751 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9619
hERG inhibition (predictor II)Non-inhibitor0.9533
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.1 mg/mLALOGPS
logP-0.32ALOGPS
logP-2.3ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)16.31ChemAxon
pKa (Strongest Basic)12.4ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area132.75 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.55 m3·mol-1ChemAxon
Polarizability18.75 Å3ChemAxon
Number of Rings0ChemAxon
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Voltage-gated potassium channel activity
Specific Function:
Voltage-gated potassium channel that mediates transmembrane potassium transport in excitable membranes. Forms tetrameric potassium-selective channels through which potassium ions pass in accordance with their electrochemical gradient. The channel alternates between opened and closed conformations in response to the voltage difference across the membrane (PubMed:19912772, PubMed:8495559). Can fo...
Gene Name:
KCNA4
Uniprot ID:
P22459
Molecular Weight:
73256.64 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17