EZLOPITANT

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Search structure


Synonyms	CJ-11, 974 CJ-11,974 Cj-11974 Ezlopitant
Status
Molecule Category	UNKNOWN
UNII	3L098A8MPY


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

Structure


InChI Key	XPNMCDYOYIKVGB-CONSDPRKSA-N
Smiles	COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H38N2O
Molecular Weight	454.66
AlogP	6.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	24.5
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Neurokinin 1 receptor antagonist	ANTAGONIST	PubMed Wikipedia


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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	-	-	420	64

Assay Description	Organism	Bioactivity	Reference
Inhibition of human CYP2D6 at 5 uM	Homo sapiens	64.1 %
Binding affinity to human CYP2D6 using bufuralol as substrate	Homo sapiens	420.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL515966
FDA SRS	3L098A8MPY
Guide to Pharmacology	5751
PubChem	188927
SureChEMBL	SCHEMBL383011

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).