2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
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Identification
- Generic Name
- 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
- DrugBank Accession Number
- DB07691
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 436.48
Monoisotopic: 436.10929245 - Chemical Formula
- C23H20N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor delta 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. View sample adverse effects data in our new Data Library!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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Tetrahydroisoquinolines / Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Organosulfonamides / Sulfonyls / Vinylogous amides / Secondary carboxylic acid amides show 8 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GYILVHHTCYNIOS-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
- IUPAC Name
- 2-[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]benzoic acid
- SMILES
- OC(=O)C1=C(NC(=O)C2=CC=CC(=C2)S(=O)(=O)N2CCC3=CC=CC=C3C2)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24941254
- PubChem Substance
- 99444162
- ChemSpider
- 24404108
- BindingDB
- 28663
- ChEMBL
- CHEMBL523395
- ZINC
- ZINC000013261360
- PDBe Ligand
- DY6
- PDB Entries
- 3dy6
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 0.00691 mg/mL ALOGPS logP 2.23 ALOGPS logP 4.19 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.78 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 118.72 m3·mol-1 Chemaxon Polarizability 44.6 Å3 Chemaxon Number of Rings 4 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 + 0.8308 Blood Brain Barrier - 0.5802 Caco-2 permeable - 0.6349 P-glycoprotein substrate Substrate 0.5264 P-glycoprotein inhibitor I Non-inhibitor 0.7131 P-glycoprotein inhibitor II Inhibitor 0.5256 Renal organic cation transporter Non-inhibitor 0.8275 CYP450 2C9 substrate Non-substrate 0.5845 CYP450 2D6 substrate Non-substrate 0.8222 CYP450 3A4 substrate Non-substrate 0.6108 CYP450 1A2 substrate Non-inhibitor 0.8364 CYP450 2C9 inhibitor Non-inhibitor 0.5947 CYP450 2D6 inhibitor Non-inhibitor 0.9227 CYP450 2C19 inhibitor Non-inhibitor 0.7522 CYP450 3A4 inhibitor Non-inhibitor 0.758 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7393 Ames test Non AMES toxic 0.6936 Carcinogenicity Non-carcinogens 0.8468 Biodegradation Not ready biodegradable 0.7165 Rat acute toxicity 2.2264 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9207 hERG inhibition (predictor II) Non-inhibitor 0.5584
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00li-0730900000-c009dabf4d09f9b12fdc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0009000000-c0ba708376d257f1819e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-45a5b4c9f2a40491a20e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0210900000-56d925e6e391279e733f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0329000000-eb677b983842b09c37f3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014u-1920300000-c7db6dc36d7f6dc13dbf Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.2457 predictedDeepCCS 1.0 (2019) [M+H]+ 196.64128 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.55379 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-lin...
- Gene Name
- PPARD
- Uniprot ID
- Q03181
- Uniprot Name
- Peroxisome proliferator-activated receptor delta
- Molecular Weight
- 49902.99 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 21:25 / Updated at June 12, 2020 16:52