CASOPITANT

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Search structure


Synonyms	Casopitant GW-679769 GW679769 Gw679769 Rezonic Zunrisa
Status
Molecule Category	UNKNOWN
ATC	A04AD13
UNII	3B03KPM27L


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

Structure


InChI Key	XGGTZCKQRWXCHW-WMTVXVAQSA-N
Smiles	CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChI	InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H35F7N4O2
Molecular Weight	616.62
AlogP	6.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	47.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	43.0

Bioactivity

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


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 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	9720-9860	-	4930	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor	-	-	-	0-0	-
Membrane receptor	-	-	-	0-0	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting	Homo sapiens	0.3311 nM
Displacement of [3H]GR205171 from human NK1 receptor in cortex homogenate by liquid scintillation counting	Homo sapiens	0.1259 nM

Related Entries

Cross References

Resources	Reference
ChEBI	135967
ChEMBL	CHEMBL1672054
DrugBank	DB06634
DrugCentral	4401
FDA SRS	3B03KPM27L
Guide to Pharmacology	5758
PharmGKB	PA166129533
PubChem	9917021
SureChEMBL	SCHEMBL425342
ZINC	ZINC000042856596

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).