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

Identification

Generic Name
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
DrugBank Accession Number
DB07544
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 418.775
Monoisotopic: 418.00018983
Chemical Formula
C16H10ClF3N2O4S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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Toxicity

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
Not Available
Chemical TaxonomyProvided by Classyfire
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
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Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzofuran / Carboxylic acid derivative / Furan
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organofluorine compound, carbohydrazide, organochlorine compound, 1-benzofurans, sulfonohydrazide (CHEBI:47300)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
6914573
PubChem Substance
99444015
ChemSpider
5290456
BindingDB
50353005
ChEMBL
CHEMBL1231666
ZINC
ZINC000016051764
PDBe Ligand
CBC
PDB Entries
2abj

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 Solubility0.0152 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

Targets

Drugtargets
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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. [Article]

Drug created on September 15, 2010 21:23 / Updated on June 12, 2020 16:52