N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE

Identification

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Name
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
Accession Number
DB07544
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: 418.775
Monoisotopic: 418.00018983
Chemical Formula
C16H10ClF3N2O4S
InChI Key
ZLQBZYKAQQWOTK-UHFFFAOYSA-N
InChI
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
IUPAC Name
5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide
SMILES
FC(F)(F)C1=CC=CC=C1S(=O)(=O)NNC(=O)C1=CC2=CC(Cl)=CC=C2O1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBranched-chain-amino-acid aminotransferase, cytosolicNot 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
6914573
PubChem Substance
99444015
ChemSpider
5290456
BindingDB
50353005
ChEMBL
CHEMBL1231666
HET
CBC
PDB Entries
2abj

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 Solubility0.0152 mg/mLALOGPS
logP3.7ALOGPS
logP3.41ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.41 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.25 m3·mol-1ChemAxon
Polarizability35.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9894
Blood Brain Barrier+0.5
Caco-2 permeable-0.5708
P-glycoprotein substrateNon-substrate0.8295
P-glycoprotein inhibitor INon-inhibitor0.8077
P-glycoprotein inhibitor IINon-inhibitor0.8021
Renal organic cation transporterNon-inhibitor0.8903
CYP450 2C9 substrateNon-substrate0.6857
CYP450 2D6 substrateNon-substrate0.8138
CYP450 3A4 substrateNon-substrate0.5771
CYP450 1A2 substrateInhibitor0.5411
CYP450 2C9 inhibitorInhibitor0.531
CYP450 2D6 inhibitorNon-inhibitor0.6751
CYP450 2C19 inhibitorInhibitor0.6175
CYP450 3A4 inhibitorNon-inhibitor0.7467
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.788
Ames testNon AMES toxic0.6174
CarcinogenicityNon-carcinogens0.5919
BiodegradationNot ready biodegradable0.9954
Rat acute toxicity2.4767 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9811
hERG inhibition (predictor II)Non-inhibitor0.8433
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 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
Trifluoromethylbenzenes / Benzenesulfonyl compounds / Benzofurans / Furoic acid and derivatives / Sulfonohydrazides / Aryl chlorides / Hydrazinosulfonyl compounds / Heteroaromatic compounds / Oxacyclic compounds / Carboxylic acids and derivatives
show 8 more
Substituents
Benzenesulfonamide / Trifluoromethylbenzene / Benzofuran / Benzenesulfonyl group / Furoic acid or derivatives / Aryl chloride / Aryl halide / Sulfonohydrazide / Hydrazinosulfonyl compound / Furan
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organofluorine compound, carbohydrazide, organochlorine compound, 1-benzofurans, sulfonohydrazide (CHEBI:47300)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
L-valine transaminase activity
Specific Function
Catalyzes the first reaction in the catabolism of the essential branched chain amino acids leucine, isoleucine, and valine.
Gene Name
BCAT1
Uniprot ID
P54687
Uniprot Name
Branched-chain-amino-acid aminotransferase, cytosolic
Molecular Weight
42965.815 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 15:23 / Updated on June 04, 2019 06:42