PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

Identification

Name
PARA-NITROBENZYL GLUTARYL GLYCINIC ACID
Accession Number
DB08410
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: 323.3013
Monoisotopic: 323.111735291
Chemical Formula
C14H17N3O6
InChI Key
UCFVFUIGNWHAJJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
IUPAC Name
2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid
SMILES
OC(=O)CNC(=O)CCCC(=O)NCC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot 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
449243
PubChem Substance
99444881
ChemSpider
395829
ChEBI
44939
HET
PNC
PDB Entries
1yef

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 Solubility0.0818 mg/mLALOGPS
logP1.09ALOGPS
logP0.022ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-0.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area141.32 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity79.6 m3·mol-1ChemAxon
Polarizability31.48 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.681
Blood Brain Barrier+0.7068
Caco-2 permeable-0.6409
P-glycoprotein substrateNon-substrate0.5218
P-glycoprotein inhibitor INon-inhibitor0.9167
P-glycoprotein inhibitor IINon-inhibitor0.951
Renal organic cation transporterNon-inhibitor0.9261
CYP450 2C9 substrateNon-substrate0.8033
CYP450 2D6 substrateNon-substrate0.8393
CYP450 3A4 substrateNon-substrate0.631
CYP450 1A2 substrateNon-inhibitor0.9088
CYP450 2C9 inhibitorNon-inhibitor0.7518
CYP450 2D6 inhibitorNon-inhibitor0.8969
CYP450 2C19 inhibitorNon-inhibitor0.6862
CYP450 3A4 inhibitorNon-inhibitor0.9469
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9326
Ames testAMES toxic0.649
CarcinogenicityNon-carcinogens0.8284
BiodegradationReady biodegradable0.6636
Rat acute toxicity2.4922 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.816
hERG inhibition (predictor II)Non-inhibitor0.7395
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-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
Nitrobenzenes / Nitroaromatic compounds / N-acyl amines / Secondary carboxylic acid amides / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds
show 4 more
Substituents
N-acyl-alpha-amino acid / Nitrobenzene / Nitroaromatic compound / Monocyclic benzene moiety / Fatty amide / N-acyl-amine / Benzenoid / Fatty acyl / Carboxamide group / C-nitro compound
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, glycine derivative (CHEBI:44939)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 Da
References
  1. 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 September 15, 2010 15:31 / Updated on December 01, 2017 16:04