Identification
- Generic Name
- 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
- DrugBank Accession Number
- DB07309
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID (DB07309)
- Weight
- Average: 390.637
Monoisotopic: 388.912418825 - Chemical Formula
- C13H9BrClNO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 2 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- 3-halobenzoic acids / Benzenesulfonamides / Halobenzoic acids / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Bromobenzenes / Chlorobenzenes / Aryl bromides / Aryl chlorides show 12 more
- Substituents
- 3-halobenzoic acid / 3-halobenzoic acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid show 27 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WU438K8EAL
- CAS number
- Not Available
- InChI Key
- JDVLYAYDIMUAAC-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
- IUPAC Name
- 5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid
- SMILES
- OC(=O)C1=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=CC(Br)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1069140
- PubChem Substance
- 99443780
- ChemSpider
- 912074
- BindingDB
- 17595
- ChEMBL
- CHEMBL212522
- ZINC
- ZINC000000754636
- PDBe Ligand
- A19
- PDB Entries
- 2ga2
Clinical Trials
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
Property Value Source Water Solubility 0.0075 mg/mL ALOGPS logP 3.48 ALOGPS logP 3.49 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.47 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 82.57 m3·mol-1 Chemaxon Polarizability 31.95 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9295 Blood Brain Barrier - 0.6387 Caco-2 permeable - 0.5774 P-glycoprotein substrate Non-substrate 0.9116 P-glycoprotein inhibitor I Non-inhibitor 0.9096 P-glycoprotein inhibitor II Non-inhibitor 0.9244 Renal organic cation transporter Non-inhibitor 0.9338 CYP450 2C9 substrate Non-substrate 0.612 CYP450 2D6 substrate Non-substrate 0.8526 CYP450 3A4 substrate Non-substrate 0.6999 CYP450 1A2 substrate Non-inhibitor 0.7194 CYP450 2C9 inhibitor Non-inhibitor 0.7206 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.6987 CYP450 3A4 inhibitor Non-inhibitor 0.85 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6995 Ames test Non AMES toxic 0.8087 Carcinogenicity Non-carcinogens 0.6965 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.2845 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9625 hERG inhibition (predictor II) Non-inhibitor 0.879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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