NAV

PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE

Identification

Generic Name
PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
DrugBank Accession Number
DB08394
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 346.2299
Monoisotopic: 346.056601978
Chemical Formula
C12H15N2O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative
show 22 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, phosphonic ester, N-acylglycine (CHEBI:44930)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
449244
PubChem Substance
99444865
ChemSpider
395830
ChEBI
44930
ZINC
ZINC000002043201
PDBe Ligand
PGG
PDB Entries
1yei

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)1.8Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area156.07 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity76.22 m3·mol-1Chemaxon
Polarizability30.43 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-MSsplash10-00fu-4293000000-f210f2b3af5df3dd2fde
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.61578
predicted
DeepCCS 1.0 (2019)
[M+H]+164.9738
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.56367
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52