2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid

Identification

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Name
2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
Accession Number
DB07691
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: 436.48
Monoisotopic: 436.10929245
Chemical Formula
C23H20N2O5S
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeroxisome proliferator-activated receptor deltaNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24941254
PubChem Substance
99444162
ChemSpider
24404108
BindingDB
28663
ChEMBL
CHEMBL523395
HET
DY6
PDB Entries
3dy6

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 Solubility0.00691 mg/mLALOGPS
logP2.23ALOGPS
logP4.19ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.78 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.72 m3·mol-1ChemAxon
Polarizability44.6 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8308
Blood Brain Barrier-0.5802
Caco-2 permeable-0.6349
P-glycoprotein substrateSubstrate0.5264
P-glycoprotein inhibitor INon-inhibitor0.7131
P-glycoprotein inhibitor IIInhibitor0.5256
Renal organic cation transporterNon-inhibitor0.8275
CYP450 2C9 substrateNon-substrate0.5845
CYP450 2D6 substrateNon-substrate0.8222
CYP450 3A4 substrateNon-substrate0.6108
CYP450 1A2 substrateNon-inhibitor0.8364
CYP450 2C9 inhibitorNon-inhibitor0.5947
CYP450 2D6 inhibitorNon-inhibitor0.9227
CYP450 2C19 inhibitorNon-inhibitor0.7522
CYP450 3A4 inhibitorNon-inhibitor0.758
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7393
Ames testNon AMES toxic0.6936
CarcinogenicityNon-carcinogens0.8468
BiodegradationNot ready biodegradable0.7165
Rat acute toxicity2.2264 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9207
hERG inhibition (predictor II)Non-inhibitor0.5584
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 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 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
Benzanilide / Benzenesulfonamide / Tetrahydroisoquinoline / Benzamide / Benzoic acid or derivatives / Benzoic acid / Benzenesulfonyl group / Benzoyl / Organosulfonic acid amide / Organic sulfonic acid or derivatives
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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 June 04, 2019 06:45