NETUPITANT

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Synonyms
Status
Molecule Category Free-form
UNII 7732P08TIR
EPA CompTox DTXSID50183271

Structure

InChI Key WAXQNWCZJDTGBU-UHFFFAOYSA-N
Smiles 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
Number of Rotational Bond 5.0
Polar Surface Area 39.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist 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
- 0.95 - 0.95 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.95 - 0.95 -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 85155
ChEMBL CHEMBL206253
DrugBank DB09048
DrugCentral 4898
FDA SRS 7732P08TIR
Guide to Pharmacology 5742
PDB GAW
PubChem 6451149
SureChEMBL SCHEMBL445804
ZINC ZINC000011681563
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