NAV

5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID

Identification

Generic Name
5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
DrugBank Accession Number
DB07313
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 291.322
Monoisotopic: 291.056528599
Chemical Formula
C14H13NO4S
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 / Benzoic acids / Benzenesulfonyl compounds / Benzoyl derivatives / Toluenes / Organosulfonamides / Vinylogous amides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids
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Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
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Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BQ6W7H7DKV
CAS number
Not Available
InChI Key
HXQLTRSIZRSFTR-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
IUPAC Name
2-benzenesulfonamido-5-methylbenzoic acid
SMILES
CC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C(=C1)C(O)=O

References

General References
Not Available
PubChem Compound
6102684
PubChem Substance
99443784
ChemSpider
4810208
BindingDB
17477
ChEMBL
CHEMBL378927
ZINC
ZINC000014964411
PDBe Ligand
A41
PDB Entries
1yw7

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 Solubility0.0721 mg/mLALOGPS
logP2.37ALOGPS
logP2.63Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.03Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.47 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity75.19 m3·mol-1Chemaxon
Polarizability28.31 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9312
Blood Brain Barrier+0.5559
Caco-2 permeable-0.5855
P-glycoprotein substrateNon-substrate0.875
P-glycoprotein inhibitor INon-inhibitor0.9274
P-glycoprotein inhibitor IINon-inhibitor0.8754
Renal organic cation transporterNon-inhibitor0.9417
CYP450 2C9 substrateNon-substrate0.5195
CYP450 2D6 substrateNon-substrate0.8655
CYP450 3A4 substrateNon-substrate0.7461
CYP450 1A2 substrateNon-inhibitor0.9148
CYP450 2C9 inhibitorNon-inhibitor0.6184
CYP450 2D6 inhibitorNon-inhibitor0.9495
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.8948
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8092
Ames testNon AMES toxic0.8241
CarcinogenicityNon-carcinogens0.726
BiodegradationNot ready biodegradable0.9865
Rat acute toxicity1.9209 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9679
hERG inhibition (predictor II)Non-inhibitor0.8678
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-MSsplash10-0uec-4920000000-384ffc9694d4ce1ad9c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-8e8ae32be2e42c6b9905
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-1b1943810bc98c9aff95
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1910000000-ad009a25d9222d874820
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-82963bb3911e575629de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-9400000000-31f4e61039ed3ee6d59f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-7df5ea46cdd69625fb40
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]-159.22404
predicted
DeepCCS 1.0 (2019)
[M+H]+161.58205
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.6752
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 21:20 / Updated at June 12, 2020 16:52