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Identification
Name5-N-Allyl-Arginine
Accession NumberDB03892  (EXPT00563)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 215.2728
Monoisotopic: 215.150800872
Chemical FormulaC9H19N4O2
InChI KeyInChIKey=ZPQWZDPOLXVMOU-ZETCQYMHSA-O
InChI
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
IUPAC Name
(E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](prop-2-en-1-yl)azanium
SMILES
N[C@@H](CCCN\C(N)=[NH+]\CC=C)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Guanidines; Enolates; Amidines; Polyamines; Carboxylic Acids; Monoalkylamines
Substituentsguanidine; carboxylic acid; enolate; amidine; polyamine; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 - 0.7914
Blood Brain Barrier + 0.5194
Caco-2 permeable - 0.6458
P-glycoprotein substrate Substrate 0.5054
P-glycoprotein inhibitor I Non-inhibitor 0.9648
P-glycoprotein inhibitor II Non-inhibitor 0.7491
Renal organic cation transporter Non-inhibitor 0.7038
CYP450 2C9 substrate Non-substrate 0.8123
CYP450 2D6 substrate Non-substrate 0.7261
CYP450 3A4 substrate Non-substrate 0.8055
CYP450 1A2 substrate Non-inhibitor 0.7983
CYP450 2C9 substrate Non-inhibitor 0.676
CYP450 2D6 substrate Non-inhibitor 0.7952
CYP450 2C19 substrate Non-inhibitor 0.5846
CYP450 3A4 substrate Non-inhibitor 0.8992
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9924
Ames test AMES toxic 0.6508
Carcinogenicity Non-carcinogens 0.9079
Biodegradation Ready biodegradable 0.7435
Rat acute toxicity 2.0378 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8681
hERG inhibition (predictor II) Non-inhibitor 0.9594
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.62e+00 g/lALOGPS
logP-0.37ALOGPS
logP-2.2ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)2.34ChemAxon
pKa (strongest basic)12.01ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count5ChemAxon
polar surface area115.34ChemAxon
rotatable bond count7ChemAxon
refractivity68.78ChemAxon
polarizability23.58ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound22524583
PubChem Substance46508041
HETARV
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Nitric oxide synthase, brain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitric oxide synthase, brain P29475 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22