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Identification
NameN-(Phosphonoacetyl)-L-Ornithine
Accession NumberDB02011  (EXPT02497)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number63446-55-9
WeightAverage: 254.1776
Monoisotopic: 254.066772734
Chemical FormulaC7H15N2O6P
InChI KeyFCIHAQFHXJOLIF-YFKPBYRVSA-N
InChI
InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
IUPAC Name
(2S)-2-amino-5-(2-phosphonoacetamido)pentanoic acid
SMILES
N[C@@H](CCCNC(=O)CP(O)(O)=O)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; Organic Phosphonic Acids; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids; Enolates; Monoalkylamines
Substituentsphosphonic acid; phosphonic acid derivative; carboxamide group; secondary carboxylic acid amide; carboxylic acid; polyamine; enolate; amine; primary aliphatic amine; primary 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 - 0.9882
Blood Brain Barrier + 0.6375
Caco-2 permeable - 0.725
P-glycoprotein substrate Non-substrate 0.6506
P-glycoprotein inhibitor I Non-inhibitor 0.9314
P-glycoprotein inhibitor II Non-inhibitor 0.9902
Renal organic cation transporter Non-inhibitor 0.9596
CYP450 2C9 substrate Non-substrate 0.8138
CYP450 2D6 substrate Non-substrate 0.8015
CYP450 3A4 substrate Non-substrate 0.717
CYP450 1A2 substrate Non-inhibitor 0.8504
CYP450 2C9 substrate Non-inhibitor 0.9073
CYP450 2D6 substrate Non-inhibitor 0.931
CYP450 2C19 substrate Non-inhibitor 0.8653
CYP450 3A4 substrate Non-inhibitor 0.8751
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.991
Ames test Non AMES toxic 0.5256
Carcinogenicity Non-carcinogens 0.873
Biodegradation Ready biodegradable 0.6806
Rat acute toxicity 1.9953 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9513
hERG inhibition (predictor II) Non-inhibitor 0.9167
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.85e+00 g/lALOGPS
logP-2.5ALOGPS
logP-4.3ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)1.48ChemAxon
pKa (strongest basic)9.28ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count5ChemAxon
polar surface area149.95ChemAxon
rotatable bond count7ChemAxon
refractivity53.64ChemAxon
polarizability22.61ChemAxon
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 Compound124992
PubChem Substance46505486
ChemSpider2535663
HETPAO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ornithine carbamoyltransferase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ornithine carbamoyltransferase, mitochondrial P00480 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

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