4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

Identification

Name
4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid
Accession Number
DB02829  (EXPT02963)
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: 252.2466
Monoisotopic: 252.098430951
Chemical Formula
C11H14N3O4
InChI Key
FJGXEWVOOHZQDN-UHFFFAOYSA-O
InChI
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
IUPAC Name
[(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium
SMILES
CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeuraminidaseNot AvailableInfluenza A virus (strain A/Tokyo/3/1967 H2N2)
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
446325
PubChem Substance
46506573
ChemSpider
393714
BindingDB
50032859
PDBe Ligand
ST6
PDB Entries
1inh

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 Solubility0.229 mg/mLALOGPS
logP-1.2ALOGPS
logP-3.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area123.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.69 m3·mol-1ChemAxon
Polarizability25.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9065
Blood Brain Barrier+0.664
Caco-2 permeable-0.6486
P-glycoprotein substrateSubstrate0.511
P-glycoprotein inhibitor INon-inhibitor0.972
P-glycoprotein inhibitor IINon-inhibitor0.993
Renal organic cation transporterNon-inhibitor0.9614
CYP450 2C9 substrateNon-substrate0.7655
CYP450 2D6 substrateNon-substrate0.862
CYP450 3A4 substrateNon-substrate0.697
CYP450 1A2 substrateNon-inhibitor0.914
CYP450 2C9 inhibitorNon-inhibitor0.9425
CYP450 2D6 inhibitorNon-inhibitor0.9605
CYP450 2C19 inhibitorNon-inhibitor0.8489
CYP450 3A4 inhibitorNon-inhibitor0.982
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.986
Ames testNon AMES toxic0.6829
CarcinogenicityNon-carcinogens0.7867
BiodegradationReady biodegradable0.6844
Rat acute toxicity1.8554 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9824
hERG inhibition (predictor II)Non-inhibitor0.978
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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
Alpha amino acid amides / Acetanilides / N-acetylarylamines / Benzoic acids / Benzoyl derivatives / Acetamides / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids
show 6 more
Substituents
Acylaminobenzoic acid or derivatives / Alpha-amino acid amide / Alpha-amino acid or derivatives / Acetanilide / Anilide / Benzoic acid / N-acetylarylamine / Benzoyl / N-arylamide / Acetamide
show 20 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Influenza A virus (strain A/Tokyo/3/1967 H2N2)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
Gene Name
NA
Uniprot ID
P06820
Uniprot Name
Neuraminidase
Molecular Weight
52130.36 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on April 02, 2020 02:17

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