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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL206253
CHEMBL206253
Compound Name NETUPITANT
ChEMBL Synonyms NETUPITANT | RO 67-3189/000
Max Phase 4 (Approved)
Trade Names
Molecular Formula C30H32F6N4O

Additional synonyms for CHEMBL206253 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc ...
Download SMILES
Standard InChI InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-3 ...
Download InChI
Standard InChI Key WAXQNWCZJDTGBU-UHFFFAOYSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL206253

Molecule Features

CHEMBL206253 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Neurokinin 1 receptor antagonist Neurokinin 1 receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Postoperative Nausea and VomitingD020250EFO:0006911Chemotherapy-induced nausea and vomiting4DailyMed
NauseaD009325EFO:0006911Chemotherapy-induced nausea and vomiting3ClinicalTrials

Clinical Data

ClinicalTrials.gov NETUPITANT
The Cochrane Collaboration NETUPITANT

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL206253. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL249 Neurokinin 1 receptor Homo sapiens 1.000
CHEMBL4429 Neurokinin 3 receptor Homo sapiens 0.997

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL249 Neurokinin 1 receptor Homo sapiens 1.000
CHEMBL4429 Neurokinin 3 receptor Homo sapiens 0.999
CHEMBL3905 Tyrosine-protein kinase Lyn Homo sapiens 0.399

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
578.6 578.248 6.79 5 39.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 2 5 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.89 2.82 2.24 3 41 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL206253. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WAXQNWCZJDTGBU-UHFFFAOYSA-N
DailyMed netupitant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL206253



ACToR 290297-26-6
BindingDB 50178574
ChEBI 85155
ChemicalBook CB71483126
DrugBank DB09048
DrugCentral 4898
EPA CompTox Dashboard DTXSID50183271
FDA SRS 7732P08TIR
Guide to Pharmacology 5742
IBM Patent System 8BE764FE542874D97B0E93F530563D81
LINCS LSM-45459
MolPort MolPort-019-904-423
Nikkaji J2.298.344J
PDBe GAW
PubChem 6451149
PubChem: Thomson Pharma 15109574
SureChEMBL SCHEMBL445804
ZINC ZINC000011681563

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WAXQNWCZJDTGBU-UHFFFAOYSA-N spacer
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