Identification

Name
IDD552
Accession Number
DB02834  (EXPT01836)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 414.331
Monoisotopic: 414.029740328
Chemical Formula
C17H10F4N2O4S
InChI Key
ZCAGEXZTORJQDZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
IUPAC Name
2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
SMILES
OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F

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
448658
PubChem Substance
46508624
ChemSpider
395390
BindingDB
50222611
ChEMBL
CHEMBL399598
HET
ID5
PDB Entries
1t40 / 1t41

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 Solubility0.00367 mg/mLALOGPS
logP3.06ALOGPS
logP2.88ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)0.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.52 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.46 m3·mol-1ChemAxon
Polarizability35.14 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6339
Blood Brain Barrier-0.548
Caco-2 permeable-0.6504
P-glycoprotein substrateSubstrate0.6046
P-glycoprotein inhibitor INon-inhibitor0.9295
P-glycoprotein inhibitor IINon-inhibitor0.9808
Renal organic cation transporterNon-inhibitor0.8071
CYP450 2C9 substrateNon-substrate0.8751
CYP450 2D6 substrateNon-substrate0.803
CYP450 3A4 substrateNon-substrate0.6119
CYP450 1A2 substrateInhibitor0.6405
CYP450 2C9 inhibitorInhibitor0.6429
CYP450 2D6 inhibitorNon-inhibitor0.722
CYP450 2C19 inhibitorNon-inhibitor0.6213
CYP450 3A4 inhibitorNon-inhibitor0.5739
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8214
Ames testNon AMES toxic0.6898
CarcinogenicityNon-carcinogens0.7981
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3207 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.5495
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
4-halobenzoic acids and derivatives / Benzamides / Benzothiazoles / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Fluorobenzenes / Aryl fluorides / Thiazoles
show 11 more
Substituents
Phenoxyacetate / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / 1,3-benzothiazole / Benzoic acid or derivatives / Benzamide / Phenoxy compound / Phenol ether / Benzoyl / Alkyl aryl ether
show 26 more
Molecular Framework
Aromatic heteropolycyclic 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 15:03