2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE

Identification

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Name
2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
Accession Number
DB07321
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: 480.321
Monoisotopic: 479.010946709
Chemical Formula
C20H15Cl2N3O5S
InChI Key
KOKQLKWXOFRTHE-UHFFFAOYSA-N
InChI
InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
IUPAC Name
2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide
SMILES
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CN=C(OC)C=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
6102821
PubChem Substance
99443792
ChemSpider
4810322
ChEMBL
CHEMBL1230742
HET
A74
PDB Entries
2fie

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 Solubility0.0237 mg/mLALOGPS
logP4.46ALOGPS
logP4.41ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)2.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.55 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity114.86 m3·mol-1ChemAxon
Polarizability44.89 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier-0.7796
Caco-2 permeable-0.5094
P-glycoprotein substrateNon-substrate0.847
P-glycoprotein inhibitor INon-inhibitor0.7353
P-glycoprotein inhibitor IINon-inhibitor0.6894
Renal organic cation transporterNon-inhibitor0.8964
CYP450 2C9 substrateNon-substrate0.5634
CYP450 2D6 substrateNon-substrate0.8277
CYP450 3A4 substrateNon-substrate0.517
CYP450 1A2 substrateNon-inhibitor0.6318
CYP450 2C9 inhibitorInhibitor0.7321
CYP450 2D6 inhibitorNon-inhibitor0.8445
CYP450 2C19 inhibitorInhibitor0.5917
CYP450 3A4 inhibitorInhibitor0.6318
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9349
Ames testNon AMES toxic0.7105
CarcinogenicityNon-carcinogens0.6021
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2624 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8874
hERG inhibition (predictor II)Non-inhibitor0.7383
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
Benzoxazoles / Benzenesulfonyl compounds / Anisoles / Dichlorobenzenes / Alkyl aryl ethers / Pyridines and derivatives / Organosulfonamides / Aryl chlorides / Oxazoles / Aminosulfonyl compounds
show 8 more
Substituents
Benzenesulfonamide / Benzenesulfonyl group / Benzoxazole / Anisole / 1,4-dichlorobenzene / Alkyl aryl ether / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide
show 24 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 15:20 / Updated on September 02, 2019 18:34