2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE

Identification

Generic Name
2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
DrugBank Accession Number
DB07312
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 377.63
Monoisotopic: 375.924295911
Chemical Formula
C13H7Cl3N2O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFructose-1,6-bisphosphatase 1Not 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
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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
Benzenesulfonyl compounds / Benzoxazoles / Dichlorobenzenes / Organosulfonamides / Aryl chlorides / Oxazoles / Aminosulfonyl compounds / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds
show 6 more
Substituents
1,4-dichlorobenzene / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzoxazole
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JCXZHFCBNFFHRC-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
IUPAC Name
2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide
SMILES
ClC1=CC=C2OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=NC2=C1

References

General References
Not Available
PubChem Compound
6102820
PubChem Substance
99443783
ChemSpider
4810321
BindingDB
50181323
ChEMBL
CHEMBL207095
ZINC
ZINC000036241914
PDBe Ligand
A37
PDB Entries
2fhy

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 Solubility0.0188 mg/mLALOGPS
logP4.18ALOGPS
logP4.3Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.58Chemaxon
pKa (Strongest Basic)-2.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.2 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity83.44 m3·mol-1Chemaxon
Polarizability33.15 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9975
Blood Brain Barrier+0.641
Caco-2 permeable-0.5132
P-glycoprotein substrateNon-substrate0.9073
P-glycoprotein inhibitor INon-inhibitor0.8353
P-glycoprotein inhibitor IINon-inhibitor0.8198
Renal organic cation transporterNon-inhibitor0.8735
CYP450 2C9 substrateNon-substrate0.5675
CYP450 2D6 substrateNon-substrate0.8091
CYP450 3A4 substrateNon-substrate0.6529
CYP450 1A2 substrateInhibitor0.6246
CYP450 2C9 inhibitorInhibitor0.7399
CYP450 2D6 inhibitorNon-inhibitor0.7732
CYP450 2C19 inhibitorInhibitor0.655
CYP450 3A4 inhibitorNon-inhibitor0.8149
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8563
Ames testNon AMES toxic0.8152
CarcinogenicityNon-carcinogens0.7125
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2137 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8073
hERG inhibition (predictor II)Non-inhibitor0.8818
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-MSsplash10-0006-1915000000-1a5c7d2763a16dc2302b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7efd78147d4a6b7b8051
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-5009000000-fea7f5c14d39b149138c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-f3b9254a31b2e2a184a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0809000000-40c1c498dc10e0ab6661
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002g-0396000000-317edb4fcd5a3060e75e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001000000-098f0bc637eaedf9b663
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.64658
predicted
DeepCCS 1.0 (2019)
[M+H]+171.0046
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.77917
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Monosaccharide binding
Specific Function
Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
Gene Name
FBP1
Uniprot ID
P09467
Uniprot Name
Fructose-1,6-bisphosphatase 1
Molecular Weight
36842.145 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 at September 15, 2010 21:20 / Updated at June 12, 2020 16:52