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CHEBI:90863 - sonidegib

ChEBI IDCHEBI:90863
ChEBI Namesonidegib
Stars
DefinitionA member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma.
Last Modified1 June 2018
SubmitterSteve
DownloadsMolfile
FormulaC26H26F3N3O3
Net Charge0
Average Mass485.506
Monoisotopic Mass485.19263
SMILESCc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
InChIKeyVZZJRYRQSPEMTK-CALCHBBNSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
Hedgehog signaling pathway inhibitor  Any pathway inhibitor that inhibits the Hedgehog signalling pathway.
SMO receptor antagonist  An antagonist that interferes with the action of smoothened (SMO) receptor.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
sonidegib (CHEBI:90863) has role antineoplastic agent (CHEBI:35610)
sonidegib (CHEBI:90863) has role Hedgehog signaling pathway inhibitor (CHEBI:140921)
sonidegib (CHEBI:90863) has role SMO receptor antagonist (CHEBI:66908)
sonidegib (CHEBI:90863) is a aminopyridine (CHEBI:38207)
sonidegib (CHEBI:90863) is a aromatic ether (CHEBI:35618)
sonidegib (CHEBI:90863) is a benzamides (CHEBI:22702)
sonidegib (CHEBI:90863) is a biphenyls (CHEBI:22888)
sonidegib (CHEBI:90863) is a morpholines (CHEBI:38785)
sonidegib (CHEBI:90863) is a organofluorine compound (CHEBI:37143)
sonidegib (CHEBI:90863) is a tertiary amino compound (CHEBI:50996)
Incoming Relation(s)
sonidegib phosphate (CHEBI:90864) has part sonidegib (CHEBI:90863)
IUPAC Name 
rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
INN  Source
sonidegibKEGG DRUG
Synonyms  Source
NVP-LDE 225ChemIDplus
LDE225ChemIDplus
LDE 225ChemIDplus
NVP-LDE225ChemIDplus
ErismodegibChemIDplus
LDE-225ChemIDplus
Manual XrefsDatabases
D10119KEGG DRUG
SonidegibWikipedia
LSM-4938LINCS
5008DrugCentral
Registry NumbersSources
Reaxys:19431762Reaxys
CAS:956697-53-3ChemIDplus
Citations