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CHEBI:43183 - RO0480500-002

ChEBI IDCHEBI:43183
ChEBI NameRO0480500-002
Stars
DefinitionA member of the class of azepanes that is azepane substituted by (pyridin-4-ylcarbonylamino and [4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]oxy groups at positions 3 and 4 (the 3R,4R-stereoisomer).
Last Modified3 July 2024
DownloadsMolfile
FormulaC27H26FN3O6
Net Charge0
Average Mass507.518
Monoisotopic Mass507.18056
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyVYPRIFLEMOQRJK-TZIWHRDSSA-N
Roles Classification
Biological Role:
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
ChEBI Ontology
Outgoing Relation(s)
RO0480500-002 (CHEBI:43183) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
RO0480500-002 (CHEBI:43183) is a aromatic ketone (CHEBI:76224)
RO0480500-002 (CHEBI:43183) is a azepanes (CHEBI:46986)
RO0480500-002 (CHEBI:43183) is a benzoate ester (CHEBI:36054)
RO0480500-002 (CHEBI:43183) is a monofluorobenzenes (CHEBI:83575)
RO0480500-002 (CHEBI:43183) is a monomethoxybenzene (CHEBI:25235)
RO0480500-002 (CHEBI:43183) is a phenols (CHEBI:33853)
RO0480500-002 (CHEBI:43183) is a pyridinecarboxamide (CHEBI:25529)
RO0480500-002 (CHEBI:43183) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
(3R,4R)-3-[(pyridin-4-ylcarbonyl)amino]azepan-4-yl 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
Synonyms  Source
(4R)-4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3R)-3-[(pyridine-4-carbonyl)amino]-azepan-4-yl esterPDBeChem
(3R,4R)-3-[(pyridin-4-ylcarbonyl)amino]azepan-4-yl 4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzoatePDBeChem
RO0480500-002ChEBI
RO48ChEBI
Manual XrefsDatabases
I01PDBeChem
Citations