Identification

Name
IDD594
Accession Number
DB08084
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 416.237
Monoisotopic: 414.968933002
Chemical Formula
C16H12BrF2NO3S
InChI Key
JCZUIWYXULSXSW-UHFFFAOYSA-N
InChI
InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
IUPAC Name
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid
SMILES
OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F

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
4369325
PubChem Substance
99444555
ChemSpider
3571927
BindingDB
16313
ChEMBL
CHEMBL395347
HET
LDT
PDB Entries
1us0 / 2i16 / 2i17 / 2pev / 2pf8 / 2pfh / 2qxw / 2r24 / 3ghr / 3ghs
show 8 more

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 Solubility0.00068 mg/mLALOGPS
logP3.96ALOGPS
logP4.04ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.24 m3·mol-1ChemAxon
Polarizability34.98 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.939
Blood Brain Barrier+0.5268
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6949
P-glycoprotein inhibitor IInhibitor0.6928
P-glycoprotein inhibitor IINon-inhibitor0.7326
Renal organic cation transporterNon-inhibitor0.8064
CYP450 2C9 substrateNon-substrate0.8077
CYP450 2D6 substrateNon-substrate0.7696
CYP450 3A4 substrateNon-substrate0.7145
CYP450 1A2 substrateInhibitor0.6263
CYP450 2C9 inhibitorInhibitor0.5886
CYP450 2D6 inhibitorNon-inhibitor0.7773
CYP450 2C19 inhibitorInhibitor0.5432
CYP450 3A4 inhibitorNon-inhibitor0.5361
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.774
Ames testNon AMES toxic0.739
CarcinogenicityNon-carcinogens0.8153
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5732 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.979
hERG inhibition (predictor II)Inhibitor0.601
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Bromobenzenes / Fluorobenzenes / Aryl bromides / Aryl fluorides / Thioamides / Thiocarboxylic acid amides / Carboxylic acids
show 9 more
Substituents
Phenoxyacetate / Phenoxy compound / Phenol ether / Alkyl aryl ether / Bromobenzene / Fluorobenzene / Halobenzene / Aryl bromide / Aryl fluoride / Aryl halide
show 20 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. 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 15:28 / Updated on December 01, 2017 16:00