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.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key CAVRKWRKTNINFF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
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
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