telotristat ethyl   

GtoPdb Ligand ID: 9490

Synonyms: LX-1606 | LX1606 | Xermelo®
telotristat ethyl is an approved drug (FDA (2017))
Compound class: Synthetic organic
Comment: Telotristat ethyl is an oral tryptophan hydroxylase inhibitor. Telotristat ethyl is the USAN, the INN is telotristat (represented in PubChem CID 25025298.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 130.65
Molecular weight 574.17
XLogP 6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)C(Cc1ccc(cc1)c1cc(nc(n1)N)OC(C(F)(F)F)c1ccc(cc1n1ccc(n1)C)Cl)N
Isomeric SMILES CCOC(=O)[C@H](Cc1ccc(cc1)c1cc(nc(n1)N)O[C@@H](C(F)(F)F)c1ccc(cc1n1ccc(n1)C)Cl)N
InChI InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1
InChI Key MDSQOJYHHZBZKA-GBXCKJPGSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2017))
IUPAC Name
ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate
International Nonproprietary Names
INN number INN
9324 telotristat
Synonyms
LX-1606 | LX1606 | Xermelo®
Database Links
CAS Registry No. 1033805-22-9 (source: PubChem)
ChEMBL Ligand CHEMBL2105695
DrugCentral Ligand 5214
GtoPdb PubChem SID 329968430
PubChem CID 25181577
Search Google for chemical match using the InChIKey MDSQOJYHHZBZKA-GBXCKJPGSA-N
Search Google for chemicals with the same backbone MDSQOJYHHZBZKA
Search PubMed clinical trials telotristat
Search PubMed titles telotristat
Search PubMed titles/abstracts telotristat
Search UniChem for chemical match using the InChIKey MDSQOJYHHZBZKA-GBXCKJPGSA-N
Search UniChem for chemicals with the same backbone MDSQOJYHHZBZKA