NETUPITANT

Search structure
Synonyms:
Status: Approved (2014)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 7732P08TIR

Structure
InChI Key WAXQNWCZJDTGBU-UHFFFAOYSA-N
Smile Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32F6N4O
Molecular Weight 578.6
AlogP 6.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 39.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor antagonist FDA
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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Nausea 4 D009325 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials

Related Entries

Mixture

Cross References

Resources Reference
CAS NUMBER 290297-26-6
ChEBI 85155
ChEMBL CHEMBL206253
DrugBank DB09048
DrugCentral 4898
EPA CompTox DTXSID50183271
FDA SRS 7732P08TIR
Guide to Pharmacology 5742
PDB GAW
PubChem 6451149
SureChEMBL SCHEMBL445804
ZINC ZINC000011681563
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