TRADIPITANT


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	73.56
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	41.0

Bioactivity

Mechanism of Action	Action	Reference
Neurokinin 1 receptor antagonist	ANTAGONIST	PubMed


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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).