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909859-19-4 molecular structure
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5-amino-1-(4-methoxybenzenesulfonyl)-1H-pyrazol-3-yl benzoate

ChemBase ID: 154643
Molecular Formular: C17H15N3O5S
Molecular Mass: 373.3831
Monoisotopic Mass: 373.0732416
SMILES and InChIs

SMILES:
COc1ccc(cc1)S(=O)(=O)n1c(cc(n1)OC(=O)c1ccccc1)N
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)n1nc(cc1N)OC(=O)c1ccccc1
InChI:
InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
InChIKey:
FQICFDBMQBCJDT-UHFFFAOYSA-N

Cite this record

CBID:154643 http://www.chembase.cn/molecule-154643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(4-methoxybenzenesulfonyl)-1H-pyrazol-3-yl benzoate
IUPAC Traditional name
5-amino-1-(4-methoxybenzenesulfonyl)pyrazol-3-yl benzoate
Synonyms
SID 852843
Benzoic acid 5-amino-1-(4-methoxy-benzenesulfonyl)-1H-pyrazol-3-yl ester
CAS Number
909859-19-4
MDL Number
MFCD04453813
PubChem SID
162248781
PubChem CID
655490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S3451 external link Add to cart Please log in.
Data Source Data ID
PubChem 655490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.565389  LogD (pH = 7.4) 2.5653906 
Log P 2.5653906  Molar Refractivity 95.299 cm3
Polarizability 36.732666 Å3 Polar Surface Area 113.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H15N3O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S3451 external link
Biochem/physiol Actions
SID 852843 is an inhibitor of West Nile Virus NS2B-NS3 proteinase. Flaviviruses, such as West Nile and Dengue, are a threat to humans from both public health and bioterrorism perspectives. The NS3 proteinase is essential for flaviviral maturation. Inhibitors of NS3 are sought for treatment and prophylactic therapeutics. The NIH molecular library was screened for activity against West Nile Virus NS3, resulting in the discovery of SID 852843. This compound inhibits the NS3 proteinase of West Nile, but not of Dengue type 2 virus. SID 852843 is a reversible, allosteric inhibitor of the formation of the functional conformation of the NS3 proteinase. This is the first flaviviral proteinase inhibitor with the potential to lead to a drug. Aprotinin is an efficient inhibitor of NS3, but it is not selective and has low penetration into cells, limiting its potential for therapeutic use.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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