Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

Identification

Name
Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine
Accession Number
DB04197  (EXPT00467)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 133.1722
Monoisotopic: 133.108936058
Chemical Formula
C4H13N4O
InChI Key
HYBLXYGPQAIGPY-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArginase-1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287648
PubChem Substance
46508352
ChemSpider
4449972
HET
AHI
PDB Entries
1t4r

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds 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.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Guanidines
Direct Parent
N-hydroxyguanidines
Alternative Parents
Carboximidamides / Organopnictogen compounds / Organic oxygen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
Substituents
N-hydroxyguanidine / Carboximidamide / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Primary aliphatic amine / Amine / Organic cation / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not 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 December 01, 2017 15:24