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

Identification

Name
3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
Accession Number
DB07746
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: 337.366
Monoisotopic: 337.0784069
Chemical Formula
C16H16FNO4S
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

Pharmacology

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

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 Solubility0.0233 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
Polarizability33.28 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-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 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
Sulfanilide / Benzenesulfonamide / Benzoic acid or derivatives / Benzenesulfonyl group / Benzoic acid / Benzoyl / Halobenzene / Fluorobenzene / Toluene / Organosulfonic acid amide
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on March 01, 2020 20:04

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