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CHEBI:91224 - S3I-201

ChEBI IDCHEBI:91224
ChEBI NameS3I-201
Stars
DefinitionAn amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid.
Last Modified25 February 2016
SubmitterSteve
DownloadsMolfile
FormulaC16H15NO7S
Net Charge0
Average Mass365.363
Monoisotopic Mass365.05692
SMILESCc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyHWNUSGNZBAISFM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
STAT3 inhibitor  An inhibitor of signal transducer and activator of transcription 3 (STAT3)
ChEBI Ontology
Outgoing Relation(s)
S3I-201 (CHEBI:91224) has role STAT3 inhibitor (CHEBI:87183)
S3I-201 (CHEBI:91224) is a amidobenzoic acid (CHEBI:48470)
S3I-201 (CHEBI:91224) is a monohydroxybenzoic acid (CHEBI:25389)
S3I-201 (CHEBI:91224) is a tosylate ester (CHEBI:83351)
IUPAC Name 
2-hydroxy-4-{2-[(4-methylbenzene-1-sulfonyl)oxy]acetamido}benzoic acid
Synonyms  Source
NSC 74859ChEBI
S31-201ChemIDplus
NSC-74859ChemIDplus
Manual XrefsDatabases
LSM-6243LINCS
Registry NumbersSources
Reaxys:15603473Reaxys
CAS:501919-59-1ChemIDplus