N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE

Identification

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Name
N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE
Accession Number
DB07270
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: 464.322
Monoisotopic: 463.016032087
Chemical Formula
C20H15Cl2N3O4S
InChI Key
GAYYMURZGLJDCT-UHFFFAOYSA-N
InChI
InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
IUPAC Name
N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide
SMILES
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CC(N)=CC=C1

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
6102822
PubChem Substance
99443741
ChemSpider
4810323
BindingDB
50181324
ChEMBL
CHEMBL205792
ZINC
ZINC000036241907
HET
870
PDB Entries
2fix

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 Solubility0.0124 mg/mLALOGPS
logP4.66ALOGPS
logP4.36ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)3.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.45 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.94 m3·mol-1ChemAxon
Polarizability43.65 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.7953
Caco-2 permeable-0.5444
P-glycoprotein substrateNon-substrate0.8129
P-glycoprotein inhibitor INon-inhibitor0.8697
P-glycoprotein inhibitor IINon-inhibitor0.9107
Renal organic cation transporterNon-inhibitor0.8986
CYP450 2C9 substrateNon-substrate0.575
CYP450 2D6 substrateNon-substrate0.8235
CYP450 3A4 substrateNon-substrate0.586
CYP450 1A2 substrateNon-inhibitor0.6373
CYP450 2C9 inhibitorInhibitor0.5686
CYP450 2D6 inhibitorNon-inhibitor0.8622
CYP450 2C19 inhibitorNon-inhibitor0.6004
CYP450 3A4 inhibitorNon-inhibitor0.6789
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8584
Ames testNon AMES toxic0.708
CarcinogenicityNon-carcinogens0.6386
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1410 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.904
hERG inhibition (predictor II)Non-inhibitor0.74
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 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
Benzenesulfonyl compounds / Benzoxazoles / Aniline and substituted anilines / Anisoles / Dichlorobenzenes / Alkyl aryl ethers / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Oxazoles
show 8 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / Benzoxazole / Anisole / 1,4-dichlorobenzene / Aniline or substituted anilines / Alkyl aryl ether / Chlorobenzene / Halobenzene / Aryl chloride
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on February 06, 2020 12:29