Identification

Name
IDD594
Accession Number
DB08084
Description
Not Available
Type
Small Molecule
Groups
Experimental
Purchasing individual compounds or compound libraries for your research?
Learn More
Structure
Thumb
Weight
Average: 416.237
Monoisotopic: 414.968933002
Chemical Formula
C16H12BrF2NO3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAldose reductaseNot 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
Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
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
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Bromobenzene / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether
show 20 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
4369325
PubChem Substance
99444555
ChemSpider
3571927
BindingDB
16313
ChEMBL
CHEMBL395347
ZINC
ZINC000013137482
PDBe Ligand
LDT
PDB Entries
1us0 / 2i16 / 2i17 / 2pev / 2pf8 / 2pfh / 2qxw / 2r24 / 3ghr / 3ghs
show 8 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Details
1. Aldose reductase
Kind
Protein
Organism
Humans
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 June 12, 2020 10:52

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates