tradipitant   Click here for help

GtoPdb Ligand ID: 9278

Synonyms: LY-686017 | LY686017 | VLY-686
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Tradipitant is an orally available antagonist of the NK1 subtype of tachykinin receptors. It is Example 132 claimed in patent WO2003091226 [1]. Tradipitant is being investigated for potential anti-pruritic action in patients with atopic dermatitis.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 73.56
Molecular weight 587.09
XLogP 7.19
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9996 tradipitant
Synonyms Click here for help
LY-686017 | LY686017 | VLY-686
Database Links Click here for help
CAS Registry No. 622370-35-8 (source: WHO INN record)
GtoPdb PubChem SID 318164797
PubChem CID 9916461
Search Google for chemical match using the InChIKey CAVRKWRKTNINFF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CAVRKWRKTNINFF
Search PubMed clinical trials tradipitant
Search PubMed titles tradipitant
Search PubMed titles/abstracts tradipitant
Search UniChem for chemical match using the InChIKey CAVRKWRKTNINFF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CAVRKWRKTNINFF