NAV

4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

Identification

Generic Name
4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
DrugBank Accession Number
DB07762
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 292.3303
Monoisotopic: 292.142307138
Chemical Formula
C15H20N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeuraminidaseNot AvailableInfluenza B virus (strain B/Lee/1940)
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
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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
Acetanilides / N-acetylarylamines / Benzoic acids / Benzoyl derivatives / Fatty amides / Acetamides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 3 more
Substituents
Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Anilide / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid
show 14 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
USKXJFHTBQWXCS-UHFFFAOYSA-N
InChI
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
IUPAC Name
4-acetamido-3-(2-ethylbutanamido)benzoic acid
SMILES
CCC(CC)C(=O)NC1=CC(=CC=C1NC(C)=O)C(O)=O

References

General References
Not Available
PubChem Compound
1708
PubChem Substance
99444233
ChemSpider
1645
BindingDB
5267
ZINC
ZINC000002047891
PDBe Ligand
FDI
PDB Entries
1b9s

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 Solubility0.108 mg/mLALOGPS
logP1.22ALOGPS
logP2.24Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.02Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.5 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity81.44 m3·mol-1Chemaxon
Polarizability31.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5123
Blood Brain Barrier+0.7626
Caco-2 permeable-0.593
P-glycoprotein substrateNon-substrate0.5491
P-glycoprotein inhibitor INon-inhibitor0.9248
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterNon-inhibitor0.9787
CYP450 2C9 substrateNon-substrate0.8217
CYP450 2D6 substrateNon-substrate0.8536
CYP450 3A4 substrateNon-substrate0.7007
CYP450 1A2 substrateNon-inhibitor0.8631
CYP450 2C9 inhibitorNon-inhibitor0.8166
CYP450 2D6 inhibitorNon-inhibitor0.9272
CYP450 2C19 inhibitorNon-inhibitor0.7852
CYP450 3A4 inhibitorNon-inhibitor0.8669
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9588
Ames testNon AMES toxic0.8719
CarcinogenicityNon-carcinogens0.6998
BiodegradationNot ready biodegradable0.9378
Rat acute toxicity1.9392 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.979
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-MSsplash10-0fdp-7950000000-907dd841bf4cf4ed37a6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0190000000-4029714b93f80057c1c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005c-1090000000-8f27a9b473b7184b6958
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-af8669a40683ccc88bdf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fba-0590000000-c95050591192f2f59d3d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-5980000000-d2f41fab680656bcae5b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-0490000000-4f081765abc64f90cea2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.64717
predicted
DeepCCS 1.0 (2019)
[M+H]+172.0052
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.09836
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Neuraminidase
Kind
Protein
Organism
Influenza B virus (strain B/Lee/1940)
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
P03474
Uniprot Name
Neuraminidase
Molecular Weight
51441.185 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 at September 15, 2010 21:25 / Updated at June 12, 2020 16:52