TRADIPITANT

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Search structure


Synonyms	LY-686017 LY686017 Ly686017 Tradipitant VLY-686
Status
Molecule Category	Free-form
UNII	NY0COC51FI

Structure


InChI Key	CAVRKWRKTNINFF-UHFFFAOYSA-N
Smiles	O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H16ClF6N5O
Molecular Weight	587.91
AlogP	7.37
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	73.56
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	41.0

Pharmacology

Mechanism of Action	Action	Reference
Neurokinin 1 receptor antagonist	ANTAGONIST	PubMed

Target Conservation


Protein: Neurokinin 1 receptor Description: Substance-P receptor Organism : Homo sapiens P25103 ENSG00000115353

Cross References

Resources	Reference
ChEMBL	CHEMBL3544984
DrugBank	DB12580
FDA SRS	NY0COC51FI
Guide to Pharmacology	9278
PubChem	9916461
SureChEMBL	SCHEMBL2898629
ZINC	ZINC000043194077

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025