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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H35F7N4O2
Molecular Weight 616.6133
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CASOPITANT

SMILES

C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C2=C(C)C=C(F)C=C2)N3CCN(CC3)C(C)=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=XGGTZCKQRWXCHW-WMTVXVAQSA-N
InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1

HIDE SMILES / InChI
Molecular Formula C30H35F7N4O2
Molecular Weight 616.6133
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 16:25:25 UTC 2023
Edited
by admin
on Sat Dec 16 16:25:25 UTC 2023
Record UNII
3B03KPM27L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CASOPITANT
INN   MART.   WHO-DD  
INN  
Official Name English
CASOPITANT [MART.]
Common Name English
casopitant [INN]
Common Name English
GW679769
Code English
Casopitant [WHO-DD]
Common Name English
GW-679769
Code English
Classification Tree Code System Code
WHO-VATC QA04AD13
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
NCI_THESAURUS C265
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
WHO-ATC A04AD13
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
Code System Code Type Description
NCI_THESAURUS
C71635
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
EVMPD
SUB32122
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
MESH
C531951
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
EPA CompTox
DTXSID40961762
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
DRUG CENTRAL
4401
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
FDA UNII
3B03KPM27L
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
ChEMBL
CHEMBL1672054
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
PUBCHEM
9917021
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
CAS
414910-27-3
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
SMS_ID
100000124413
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
DRUG BANK
DB06634
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
WIKIPEDIA
CASOPITANT
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
INN
8701
Created by admin on Sat Dec 16 16:25:27 UTC 2023 , Edited by admin on Sat Dec 16 16:25:27 UTC 2023
PRIMARY
Related Record Type Details
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
MAJOR
Structure of CASOPITANT MESYLATE
SALT/SOLVATE -> PARENT
SUBSTANCE-P RECEPTOR
TARGET -> INHIBITOR
Related Record Type Details
Structure of (2R,4S)-4-((2-(ACETYLAMINO)ETHYL)AMINO)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-1-PIPERIDINECARBOXAMIDE
METABOLITE -> PARENT
FECAL; PLASMA
Structure of 1-PIPERIDINECARBOXAMIDE, 4-(4-ACETYL-1-PIPERAZINYL)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-(HYDROXYMETHYL)PHENYL)-N-METHYL-, (2R,4S)-
METABOLITE -> PARENT
after oral administration, at 1h
PLASMA
Structure of (2R,4S)-4-AMINO-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-1-PIPERIDINECARBOXAMIDE
METABOLITE -> PARENT
FECAL; PLASMA
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL
METABOLITE -> PARENT
PLASMA
Structure of (2R,4S)-4-(4-ACETYL-3-HYDROXY-1-PIPERAZINYL)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-1-PIPERIDINECARBOXAMIDE
METABOLITE -> PARENT
after oral administration, at 1h
MAJOR
PLASMA
Structure of (2R,4S)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-4-(3-OXO-1-PIPERAZINYL)-1-PIPERIDINECARBOXAMIDE
METABOLITE -> PARENT
after oral administration, at 1h
MAJOR
PLASMA
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL
METABOLITE -> PARENT
MAJOR
URINE
Related Record Type Details
Structure of CASOPITANT
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC ORAL ADMINISTRATION

Tmax PHARMACOKINETIC ORAL ADMINISTRATION

Biological Half-life PHARMACOKINETIC INTRAVENOUS ADMINISTRATION

Tmax PHARMACOKINETIC INTRAVENOUS ADMINISTRATION

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