ORVEPITANT

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Search structure


Synonyms	GW-823296X GW823296X Gw-823296 Gw823296 Orvepitant
Status
Molecule Category	UNKNOWN
UNII	IIU6V0W3JD


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

Structure


InChI Key	XWNBGDJPEXZSQM-VZOBGQTKSA-N
Smiles	Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI	InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H35F7N4O2
Molecular Weight	628.63
AlogP	6.8
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	44.0

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor	-	-	-	0	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) PAF receptor	-	-	-	2270	-
Membrane receptor	-	-	-	0	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of sigma1 receptor (unknown origin)	Homo sapiens	940.0 nM
Displacement of [3H]GR205171 from marmoset cerebral striatum NK1 receptor after 60 mins by scintillation counting analysis	Callithrix jacchus	0.03981 nM
Displacement of [3H]GR205171 from Mongolian gerbil brain NK1 receptor after 60 mins by scintillation counting analysis	Meriones unguiculatus	0.03162 nM
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis	Homo sapiens	0.0631 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2105667
DrugBank	DB12427
FDA SRS	IIU6V0W3JD
PubChem	9852175
SureChEMBL	SCHEMBL1421784
ZINC	ZINC000056898864

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).