N3, N4-Dimethylarginine

Identification

Name
N3, N4-Dimethylarginine
Accession Number
DB02302  (EXPT00132)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
49787G1ULV
CAS number
Not Available
Weight
Average: 202.2541
Monoisotopic: 202.14297584
Chemical Formula
C8H18N4O2
InChI Key
HVPFXCBJHIIJGS-LURJTMIESA-N
InChI
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
IUPAC Name
(2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid
SMILES
CN\C(NCCC[[email protected]](N)C(O)=O)=N/C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas paucimobilis
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
Human Metabolome Database
HMDB03334
PubChem Compound
169148
PubChem Substance
46506150
ChemSpider
147942
ChEBI
61914
HET
2MR
PDB Entries
1g42 / 1g4h / 1g5f / 2v87 / 2v88 / 3meu / 3nth / 3nti / 3omc / 3omg
show 9 more

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 Solubility1.56 mg/mLALOGPS
logP-2.9ALOGPS
logP-2.7ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.54ChemAxon
pKa (Strongest Basic)12.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.74 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.18 m3·mol-1ChemAxon
Polarizability22.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7127
Blood Brain Barrier+0.6312
Caco-2 permeable-0.7124
P-glycoprotein substrateSubstrate0.5365
P-glycoprotein inhibitor INon-inhibitor0.977
P-glycoprotein inhibitor IINon-inhibitor0.8445
Renal organic cation transporterNon-inhibitor0.749
CYP450 2C9 substrateNon-substrate0.7748
CYP450 2D6 substrateNon-substrate0.7091
CYP450 3A4 substrateNon-substrate0.7123
CYP450 1A2 substrateNon-inhibitor0.9126
CYP450 2C9 inhibitorNon-inhibitor0.9002
CYP450 2D6 inhibitorNon-inhibitor0.9134
CYP450 2C19 inhibitorNon-inhibitor0.8959
CYP450 3A4 inhibitorNon-inhibitor0.8855
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9936
Ames testNon AMES toxic0.5248
CarcinogenicityNon-carcinogens0.9177
BiodegradationReady biodegradable0.6299
Rat acute toxicity1.7566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9618
hERG inhibition (predictor II)Non-inhibitor0.9565
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
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as arginine and derivatives. These are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Arginine and derivatives
Alternative Parents
L-alpha-amino acids / Fatty acids and conjugates / Guanidines / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides
show 4 more
Substituents
Arginine or derivatives / Alpha-amino acid / L-alpha-amino acid / Fatty acid / Guanidine / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Carboximidamide / Propargyl-type 1,3-dipolar organic compound
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
guanidines, non-proteinogenic L-alpha-amino acid, L-arginine derivative, dimethylarginine (CHEBI:25682)

Targets

Kind
Protein
Organism
Pseudomonas paucimobilis
Pharmacological action
Unknown
General Function
Haloalkane dehalogenase activity
Specific Function
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
Gene Name
linB
Uniprot ID
P51698
Uniprot Name
Haloalkane dehalogenase
Molecular Weight
33107.275 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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:12