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CHEBI:177736 - Telotristat

ChEBI IDCHEBI:177736
ChEBI NameTelotristat
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H22ClF3N6O3
Net Charge0
Average Mass546.937
Monoisotopic Mass546.13940
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1
InChIKeyNCLGDOBQAWBXRA-PGRDOPGGSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Telotristat (CHEBI:177736) is a phenylalanine derivative (CHEBI:25985)
IUPAC Name 
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-triluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
Manual XrefsDatabases
D09973KEGG DRUG
28189675ChemSpider
LSM-45772LINCS
DB14218DrugBank
Registry NumbersSources
CAS:1033805-28-5ChemIDplus