U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C30H32F6N4O
Molecular Weight 578.5917
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NETUPITANT

SMILES

CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C2=C(C=C(N=C2)N3CCN(C)CC3)C4=C(C)C=CC=C4

InChI

InChIKey=WAXQNWCZJDTGBU-UHFFFAOYSA-N
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

HIDE SMILES / InChI
Molecular Formula C30H32F6N4O
Molecular Weight 578.5917
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 15:53:33 UTC 2023
Edited
by admin
on Sat Dec 16 15:53:33 UTC 2023
Record UNII
7732P08TIR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NETUPITANT
DASH   INN   USAN   VANDF   WHO-DD  
USAN   INN  
Official Name English
NETUPITANT COMPONENT AKYNZEO CAPSULE
Brand Name English
NETUPITANT [USAN]
Common Name English
NETUPITANT [ORANGE BOOK]
Common Name English
netupitant [INN]
Common Name English
Netupitant [WHO-DD]
Common Name English
AKYNZEO CAPSULE COMPONENT NETUPITANT
Brand Name English
RO-67-3189/000
Code English
BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETHYL-N-(4-(2-METHYLPHENYL)-6-(4-METHYL-1-PIPERAZINYL)-3-PYRIDINYL)-3,5-BIS(TRIFLUOROMETHYL)-
Systematic Name English
RO 67-3189/000
Code English
2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
Systematic Name English
RO-673189000
Code English
NETUPITANT [VANDF]
Common Name English
NETUPITANT [MI]
Common Name English
RO-67-3189
Code English
Classification Tree Code System Code
EMA ASSESSMENT REPORTS AKYNZEO (AUTHORIZED: NAUSEA)
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
NDF-RT N0000175786
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
NCI_THESAURUS C267
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
Code System Code Type Description
SMS_ID
100000156565
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
PUBCHEM
6451149
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
USAN
RR-56
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
INN
8409
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
FDA UNII
7732P08TIR
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
DAILYMED
7732P08TIR
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
ChEMBL
CHEMBL206253
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
CHEBI
85155
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
NDF-RT
N0000190113
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY Breast Cancer Resistance Protein Inhibitors [MoA]
CAS
290297-26-6
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
DRUG CENTRAL
4898
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
NDF-RT
N0000182141
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY Cytochrome P450 3A4 Inhibitors [MoA]
NDF-RT
N0000185503
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY P-Glycoprotein Inhibitors [MoA]
EVMPD
SUB130488
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
WIKIPEDIA
Netupitant
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
EPA CompTox
DTXSID50183271
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
IUPHAR
5742
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
DRUG BANK
DB09048
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
NCI_THESAURUS
C96745
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
MESH
C508854
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
RXCUI
1552337
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY RxNorm
MERCK INDEX
m11791
Created by admin on Sat Dec 16 15:53:34 UTC 2023 , Edited by admin on Sat Dec 16 15:53:34 UTC 2023
PRIMARY
Related Record Type Details
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
Netupitnat: Cmax/IC50= (1-1.5μM)/6 μM = (0.167-0.25)>0.1
Structure of NETUPITANT DIHYDROCHLORIDE
SALT/SOLVATE -> PARENT
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
SUBSTANCE-P RECEPTOR
TARGET -> INHIBITOR
Related Record Type Details
Structure of RO-0681133
METABOLITE ACTIVE -> PARENT
of parent exposure
MAJOR
AUC
Structure of RO-0731519
METABOLITE ACTIVE -> PARENT
of parent exposure
MAJOR
AUC
Structure of FOSNETUPITANT
PRODRUG -> METABOLITE ACTIVE
Related Record Type Details
Structure of NETUPITANT
ACTIVE MOIETY
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966