Inhibitor Idd 384

Identification

Name
Inhibitor Idd 384
Accession Number
DB01689  (EXPT01819)
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: 390.453
Monoisotopic: 390.124942514
Chemical Formula
C19H22N2O5S
InChI Key
CJKKMQCZOLCXAM-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
IUPAC Name
2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid
SMILES
CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAldose reductaseNot AvailableHuman
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
1944
PubChem Substance
46505474
ChemSpider
1868
BindingDB
50222612
ChEMBL
CHEMBL240719
HET
I84
PDB Entries
1eko / 1el3

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 Solubility0.0134 mg/mLALOGPS
logP1.04ALOGPS
logP2.89ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.12ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.57 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.91 m3·mol-1ChemAxon
Polarizability40.82 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8045
Blood Brain Barrier+0.7233
Caco-2 permeable-0.7044
P-glycoprotein substrateNon-substrate0.6335
P-glycoprotein inhibitor INon-inhibitor0.9031
P-glycoprotein inhibitor IINon-inhibitor0.9197
Renal organic cation transporterNon-inhibitor0.9454
CYP450 2C9 substrateNon-substrate0.5
CYP450 2D6 substrateNon-substrate0.8366
CYP450 3A4 substrateNon-substrate0.6067
CYP450 1A2 substrateNon-inhibitor0.939
CYP450 2C9 inhibitorNon-inhibitor0.5393
CYP450 2D6 inhibitorNon-inhibitor0.8192
CYP450 2C19 inhibitorNon-inhibitor0.5183
CYP450 3A4 inhibitorNon-inhibitor0.817
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6999
Ames testNon AMES toxic0.7593
CarcinogenicityNon-carcinogens0.6254
BiodegradationNot ready biodegradable0.9942
Rat acute toxicity2.2335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9896
hERG inhibition (predictor II)Non-inhibitor0.9361
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Alpha amino acids and derivatives / Phenylacetamides / Anilides / Benzenesulfonyl compounds / m-Xylenes / N-arylamides / Toluenes / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides
show 6 more
Substituents
Alpha-amino acid or derivatives / Benzenesulfonamide / Phenylacetamide / Benzenesulfonyl group / Anilide / M-xylene / Xylene / N-arylamide / Toluene / Organosulfonic acid amide
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Aldose reductase
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Glyceraldehyde oxidoreductase activity
Specific Function
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name
AKR1B1
Uniprot ID
P15121
Uniprot Name
Aldose reductase
Molecular Weight
35853.125 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 14:47