Rolapitant (CED0012078)

Record Information

Version

1.0

Creation Date

2026-04-05 11:40:09 UTC

Update Date

2026-08-22 05:02:49 UTC

Accession Number

CHEM100428

Identification

Common Name

Rolapitant

Class

Small Molecule

Description

Rolapitant is an organic compound with the formula C25H26F6N2O2. Rolapitant belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 500.49 g/mol, Rolapitant is a heavy molecule. It acts as an antagonist of the Substance-P receptor (TACR1). Used in healthcare, pharmaceuticals, and veterinary products as an antiemetic and antinauseant, the compound is administered via oral or intravenous exposure routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆F₆N₂O₂

Average Molecular Mass

500.485 g/mol

Monoisotopic Mass

500.190 g/mol

CAS Registry Number

552292-08-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1

InChI Key

FIVSJYGQAIEMOC-ZGNKEGEESA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-0190260000-eb6595eb5f69458d8b55	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0190210000-af3a3be04fdf5a9db0f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-3950000000-51c5cf9c0d567b5a67ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0050900000-7c403aff2e25535d50a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052e-2090500000-3c5eec45abff5beff515	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0btc-2290000000-36c38c63df0e981246b5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
138.0	Log mg/kg	[80:240]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
249	Antiemetics and antinauseants	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathway

Rolapitant Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Substance-P receptor	P25103	Humans	Predicted (SEA)	33.7087
Click to view 3D structure	C5a anaphylatoxin chemotactic receptor 1	P21730	Humans	Predicted (SEA)	64.3813
Click to view 3D structure	C3a anaphylatoxin chemotactic receptor	Q16581	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	C5a anaphylatoxin chemotactic receptor 2	Q9P296	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	642.645
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	439.147
Click to view 3D structure	Substance-P receptor	Q5DUB1	Meriones unguiculatus	Predicted (SEA)	3.89246
Click to view 3D structure	Neuromedin-K receptor	P29371	Humans	Predicted (SEA)	367.293
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1930.12
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1267.85
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	4595.05
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2824.91
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	2512.66
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	2035.21
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	3095.99
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	5728.22
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	1319.16
Click to view 3D structure	GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase	B3VTJ2	Macaca mulatta	Predicted (SEA)	108.755
Click to view 3D structure	Substance-P receptor	P14600	Rattus norvegicus	Predicted (SEA)	445.92
Click to view 3D structure	Melanin-concentrating hormone receptor 1	Q8MJ89	Macaca mulatta	Predicted (SEA)	50.4463
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	32.6967
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	3661.48
Click to view 3D structure	E3 ubiquitin-protein ligase CBL-C	Q9ULV8	Humans	Predicted (SEA)	7.78492
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	3464.06
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	3004.28