NAV

3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID

Identification

Generic Name
3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
DrugBank Accession Number
DB07746
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 337.366
Monoisotopic: 337.0784069
Chemical Formula
C16H16FNO4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 2Not AvailableHumans
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Toluenes / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Vinylogous amides / Aminosulfonyl compounds
show 8 more
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid
show 21 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
MGUQWAOYPINSIT-UHFFFAOYSA-N
InChI
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
IUPAC Name
3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid
SMILES
CCC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C(C(O)=O)=C1C

References

General References
Not Available
PubChem Compound
23647763
PubChem Substance
99444217
ChemSpider
22377130
BindingDB
17611
ChEMBL
CHEMBL230172
ZINC
ZINC000014965037
PDBe Ligand
F77
PDB Entries
2ea2

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 Solubility0.0233 mg/mLALOGPS
logP3.24ALOGPS
logP3.73Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.91Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.47 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity85.05 m3·mol-1Chemaxon
Polarizability33.25 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9532
Blood Brain Barrier+0.5
Caco-2 permeable-0.5799
P-glycoprotein substrateNon-substrate0.8013
P-glycoprotein inhibitor INon-inhibitor0.8639
P-glycoprotein inhibitor IINon-inhibitor0.9012
Renal organic cation transporterNon-inhibitor0.9485
CYP450 2C9 substrateNon-substrate0.6366
CYP450 2D6 substrateNon-substrate0.8428
CYP450 3A4 substrateNon-substrate0.695
CYP450 1A2 substrateNon-inhibitor0.7316
CYP450 2C9 inhibitorNon-inhibitor0.5938
CYP450 2D6 inhibitorNon-inhibitor0.8844
CYP450 2C19 inhibitorNon-inhibitor0.6509
CYP450 3A4 inhibitorNon-inhibitor0.783
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6497
Ames testNon AMES toxic0.7564
CarcinogenicityNon-carcinogens0.6125
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9788
hERG inhibition (predictor II)Non-inhibitor0.8249
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-MSsplash10-05cr-2913000000-f73773ac444a0a004a0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0119000000-243a1f32fad12136dc0c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-94eb5299560885114f9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0819000000-a771bd4dc4c58501b14b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1901000000-a201044261e9062ba283
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0532-5910000000-d47d6fe114f57f50b2ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4951000000-a1f630a02af388e27d1e
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]-172.99089
predicted
DeepCCS 1.0 (2019)
[M+H]+175.34889
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.02611
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 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