Identification
NameDescarboxy-nor-N(Omega)-Hydroxy-L-Arginine
Accession NumberDB04197  (EXPT00467)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 133.1722
Monoisotopic: 133.108936058
Chemical FormulaC4H13N4O
InChI KeyHYBLXYGPQAIGPY-UHFFFAOYSA-O
InChI
InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1
IUPAC Name
(E)-2-(3-azaniumylpropyl)-1-hydroxyguanidine
SMILES
N\C(NO)=N/CCC[NH3+]
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Arginase-1ProteinunknownNot AvailableHumanP05089 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.52 mg/mLALOGPS
logP-2.9ALOGPS
logP-1.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.28 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.71 m3·mol-1ChemAxon
Polarizability14.41 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.657
Blood Brain Barrier+0.7395
Caco-2 permeable-0.5968
P-glycoprotein substrateNon-substrate0.561
P-glycoprotein inhibitor INon-inhibitor0.9588
P-glycoprotein inhibitor IINon-inhibitor0.8737
Renal organic cation transporterNon-inhibitor0.6822
CYP450 2C9 substrateNon-substrate0.813
CYP450 2D6 substrateNon-substrate0.7114
CYP450 3A4 substrateNon-substrate0.7819
CYP450 1A2 substrateNon-inhibitor0.8214
CYP450 2C9 inhibitorNon-inhibitor0.8459
CYP450 2D6 inhibitorNon-inhibitor0.8572
CYP450 2C19 inhibitorNon-inhibitor0.8101
CYP450 3A4 inhibitorNon-inhibitor0.8258
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9673
Ames testAMES toxic0.7668
CarcinogenicityNon-carcinogens0.7481
BiodegradationNot ready biodegradable0.6101
Rat acute toxicity2.4276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7627
hERG inhibition (predictor II)Non-inhibitor0.8917
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-hydroxyguanidines. These are compounds containing a guanidine group in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentN-hydroxyguanidines
Alternative ParentsCarboximidamides / Organopnictogen compounds / Organic oxygen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
SubstituentsN-hydroxyguanidine / Carboximidamide / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Primary aliphatic amine / Amine / Organic cation / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Manganese ion binding
Specific Function:
Not Available
Gene Name:
ARG1
Uniprot ID:
P05089
Uniprot Name:
Arginase-1
Molecular Weight:
34734.655 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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:53