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Identification
Name1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
Accession NumberDB07329
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 346.2729
Monoisotopic: 346.092987484
Chemical FormulaC13H19N2O7P
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Phenylmethylamine
  • Benzylamine
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • Organic nitro compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrite
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGHG2
Uniprot ID:
P01859
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 ]
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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06