1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

Identification

Name
1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
Accession Number
DB07329
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: 346.2729
Monoisotopic: 346.092987484
Chemical Formula
C13H19N2O7P
InChI Key
RWVBLRUMXIXUAR-UHFFFAOYSA-N
InChI
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
IUPAC Name
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid
SMILES
OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-2 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
445651
PubChem Substance
99443800
ChemSpider
393226
ChEBI
40413
HET
AAH
PDB Entries
1fl6 / 1kel

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 Solubility0.343 mg/mLALOGPS
logP0.66ALOGPS
logP-0.38ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-0.81ChemAxon
pKa (Strongest Basic)8.57ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area143.89 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity82.64 m3·mol-1ChemAxon
Polarizability32.55 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9229
Blood Brain Barrier-0.5688
Caco-2 permeable-0.6159
P-glycoprotein substrateSubstrate0.5622
P-glycoprotein inhibitor INon-inhibitor0.8134
P-glycoprotein inhibitor IINon-inhibitor0.9163
Renal organic cation transporterNon-inhibitor0.857
CYP450 2C9 substrateNon-substrate0.8371
CYP450 2D6 substrateNon-substrate0.8095
CYP450 3A4 substrateNon-substrate0.6212
CYP450 1A2 substrateNon-inhibitor0.7085
CYP450 2C9 inhibitorNon-inhibitor0.7693
CYP450 2D6 inhibitorNon-inhibitor0.8358
CYP450 2C19 inhibitorNon-inhibitor0.7268
CYP450 3A4 inhibitorNon-inhibitor0.8985
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9346
Ames testAMES toxic0.6712
CarcinogenicityNon-carcinogens0.7625
BiodegradationNot ready biodegradable0.7182
Rat acute toxicity2.5587 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6387
hERG inhibition (predictor II)Non-inhibitor0.6547
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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Nitroaromatic compounds / Organic phosphonic acids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organic zwitterions
show 3 more
Substituents
Nitrobenzene / Nitroaromatic compound / Organophosphonic acid / Organophosphonic acid derivative / C-nitro compound / Organic nitro compound / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organic 1,3-dipolar compound
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, monocarboxylic acid, phosphonic acids (CHEBI:40413)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG2
Uniprot ID
P01859
Uniprot Name
Ig gamma-2 chain C region
Molecular Weight
35900.445 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 15:20 / Updated on December 01, 2017 15:49