4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID

Identification

Generic Name
4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
DrugBank Accession Number
DB08571
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 210.1867
Monoisotopic: 210.064056818
Chemical Formula
C9H10N2O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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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 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
2'-Aminoanilides / Acetanilides / Hydroxybenzoic acid derivatives / Aminobenzoic acids / N-acetylarylamines / Benzoic acids / m-Aminophenols / Aniline and substituted anilines / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2'-aminoanilide / Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid
show 26 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CALDTVBHJMBRTM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
IUPAC Name
3-amino-4-acetamido-5-hydroxybenzoic acid
SMILES
CC(=O)NC1=C(N)C=C(C=C1O)C(O)=O

References

General References
Not Available
PubChem Compound
446366
PubChem Substance
99445042
ChemSpider
393746
ChEMBL
CHEMBL109005
ZINC
ZINC000003581100
PDBe Ligand
ST2
PDB Entries
1ivc

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 Solubility2.82 mg/mLALOGPS
logP0.79ALOGPS
logP-0.26ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.86 m3·mol-1ChemAxon
Polarizability19.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6709
Blood Brain Barrier-0.7932
Caco-2 permeable-0.7236
P-glycoprotein substrateNon-substrate0.6521
P-glycoprotein inhibitor INon-inhibitor0.9807
P-glycoprotein inhibitor IINon-inhibitor0.9955
Renal organic cation transporterNon-inhibitor0.9775
CYP450 2C9 substrateNon-substrate0.7632
CYP450 2D6 substrateNon-substrate0.8067
CYP450 3A4 substrateNon-substrate0.71
CYP450 1A2 substrateNon-inhibitor0.842
CYP450 2C9 inhibitorNon-inhibitor0.8928
CYP450 2D6 inhibitorNon-inhibitor0.9744
CYP450 2C19 inhibitorNon-inhibitor0.8905
CYP450 3A4 inhibitorNon-inhibitor0.9512
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9749
Ames testNon AMES toxic0.786
CarcinogenicityNon-carcinogens0.8507
BiodegradationNot ready biodegradable0.6097
Rat acute toxicity1.7682 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9897
hERG inhibition (predictor II)Non-inhibitor0.9574
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

Targets

Drugtargets
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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. 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 on September 15, 2010 21:32 / Updated on June 12, 2020 16:52