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CHEBI:64210 - 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

Default Structure
ChEBI IDCHEBI:64210
ChEBI Name4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
Stars
DefinitionAn amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARα agonist.
Last Modified24 February 2016
SubmitterSteve
DownloadsMolfile
FormulaC22H25NO3
Net Charge0
Average Mass351.446
Monoisotopic Mass351.18344
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeySZWKGOZKRMMLAJ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
retinoic acid receptor alpha/beta agonist  Any retinoic acid receptor (RAR) agonist with specificity for RARα and RARβ.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
retinoic acid receptor alpha/beta agonist  Any retinoic acid receptor (RAR) agonist with specificity for RARα and RARβ.
ChEBI Ontology
Outgoing Relation(s)
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid (CHEBI:64210) has role antineoplastic agent (CHEBI:35610)
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid (CHEBI:64210) has role retinoic acid receptor α/β agonist (CHEBI:50741)
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid (CHEBI:64210) is a amidobenzoic acid (CHEBI:48470)
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid (CHEBI:64210) is a tetralins (CHEBI:36786)
IUPAC Name 
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
Synonyms  Source
Am 580ChemIDplus
AM-580ChemIDplus
AM580ChEBI
CD 336ChemIDplus
CD-336ChemIDplus
Manual XrefsDatabases
3KMRPDB
C15619KEGG COMPOUND
LSM-2132LINCS
Registry NumbersSources
Reaxys:3565084Reaxys
CAS:102121-60-8KEGG COMPOUND
CAS:102121-60-8ChemIDplus
Citations