CHEBI:177736 - Telotristat

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Telotristat
ChEBI ID CHEBI:177736
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H22ClF3N6O3
Net Charge 0
Average Mass 546.940
Monoisotopic Mass 546.13940
InChI InChI=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
InChIKey NCLGDOBQAWBXRA-PGRDOPGGSA-N
SMILES ClC1=CC(N2N=C(C=C2)C)=C([C@@H](OC3=NC(=NC(C4=CC=C(C[C@H](N)C(O)=O)C=C4)=C3)N)C(F)(F)F)C=C1
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
28189675 ChemSpider
D09973 KEGG DRUG
DB14218 KEGG DRUG
LSM-45772 LINCS
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Registry Number Type Source
1033805-28-5 CAS Registry Number ChemIDplus