PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE

Identification

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Name
PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
Accession Number
DB08394
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: 346.2299
Monoisotopic: 346.056601978
Chemical Formula
C12H15N2O8P
InChI Key
WLNKGRQBMNPVSJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
IUPAC Name
2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid
SMILES
OC(=O)CNC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHumans
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
449244
PubChem Substance
99444865
ChemSpider
395830
ChEBI
44930
HET
PGG
PDB Entries
1yei

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 Solubility0.174 mg/mLALOGPS
logP0.12ALOGPS
logP-0.066ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area158.75 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity77.23 m3·mol-1ChemAxon
Polarizability30.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9233
Blood Brain Barrier+0.7324
Caco-2 permeable-0.6478
P-glycoprotein substrateSubstrate0.5111
P-glycoprotein inhibitor INon-inhibitor0.7835
P-glycoprotein inhibitor IINon-inhibitor0.894
Renal organic cation transporterNon-inhibitor0.9193
CYP450 2C9 substrateNon-substrate0.8088
CYP450 2D6 substrateNon-substrate0.8129
CYP450 3A4 substrateNon-substrate0.5098
CYP450 1A2 substrateNon-inhibitor0.7621
CYP450 2C9 inhibitorNon-inhibitor0.7453
CYP450 2D6 inhibitorNon-inhibitor0.8795
CYP450 2C19 inhibitorNon-inhibitor0.6421
CYP450 3A4 inhibitorNon-inhibitor0.9324
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7823
Ames testAMES toxic0.5153
CarcinogenicityNon-carcinogens0.8063
BiodegradationReady biodegradable0.5062
Rat acute toxicity2.7236 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5093
hERG inhibition (predictor II)Non-inhibitor0.5649
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 / Phenoxy compounds / Nitroaromatic compounds / N-acyl amines / Phosphonic acid esters / Organic phosphonic acids / Secondary carboxylic acid amides / Carboxylic acids / Monocarboxylic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds
show 7 more
Substituents
N-acyl-alpha-amino acid / Nitrobenzene / Phenoxy compound / Nitroaromatic compound / Monocyclic benzene moiety / Fatty amide / N-acyl-amine / Fatty acyl / Phosphonic acid ester / Benzenoid
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, phosphonic ester, N-acylglycine (CHEBI:44930)

Targets

Kind
Protein
Organism
Humans
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 November 02, 2019 02:23