You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NamePARA-NITROBENZYL GLUTARYL GLYCINIC ACID
Accession NumberDB08410
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: 323.3013
Monoisotopic: 323.111735291
Chemical FormulaC14H17N3O6
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-aliphatic-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-aliphatic-alpha amino acid
  • Nitrobenzene
  • Phenylmethylamine
  • Benzylamine
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Organic nitrite
  • C-nitro compound
  • Carboxamide group
  • 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 amide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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-0.681
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 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:
IGHG1
Uniprot ID:
P01857
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 ]
Comments
comments powered by Disqus
Drug created on September 15, 2010 15:31 / Updated on August 17, 2016 12:24