APREPITANT

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
Optical Activity	( + )
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

C[C@@H](O[C@H]1OCCN(CC2=NC(=O)NN2)[C@H]1C3=CC=C(F)C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N

InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical
Record UNII	1NF15YR6UY
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

APREPITANT

Official Name

English

EMEND

Brand Name

English

MK-0869

Code

English

L-754,030

Code

English

APREPITANT [EMA EPAR]

Common Name

English

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Classification Tree

Code System

Code

Other antiemetics

WHO-VATC

QA04AD12

POSTOPERATIVE COMPLICATIONS

EMA ASSESSMENT REPORTS

EMEND (AUTHORIZED: POSTOPERATIVE NAUSEA AND VOMITTING)

Established Pharmacologic Class

NDF-RT

N0000175786

SIGNS AND SYMPTOMS, DIGESTIVE

EMA ASSESSMENT REPORTS

EMEND (AUTHORIZED: VOMITTING)

Antiemetic

LIVERTOX

NBK548897

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Code System

Code

Type

Description

USAN

LL-96

PRIMARY

RS_ITEM_NUM

1041904

PRIMARY

NDF-RT

N0000185506

PRIMARY

Cytochrome P450 3A4 Inducers [MoA]

PUBCHEM

135413536

PRIMARY

IUPHAR

3490

PRIMARY

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Related Record

Type

Details


					1NF15YR6UY

APREPITANT

EXCRETED UNCHANGED

Comments:

Aprepitant is eliminated primarily by metabolism; aprepitant is not renally excreted.

Amount:


					VK4SQL11C0

CYTOCHROME P450 1A2

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MINOR

Amount:


					6OU487748Q

SUBSTANCE-P RECEPTOR

TARGET -> INHIBITOR

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

[>95] % (average)


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR

Amount:

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Related Record

Type

Details


					6L8OF9XRDC

FOSAPREPITANT

PRODRUG -> METABOLITE ACTIVE

Amount:


					EA5SX368WV

2-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL) MORPHOLINE, (2R,3S)-

METABOLITE -> PARENT

Amount:


					38EA8GN2BN

(2R)-2-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL)-5,6-DIHYDRO-2H-1,4-OXAZINE

METABOLITE -> PARENT

Amount:


					UQA9Y9TN3T

(.ALPHA.S)-.ALPHA.-(((2,5-DIHYDRO-5-OXO-1H-1,2,4-TRIAZOL-3-YL)METHYL)AMINO)-4-FLUOROBENZENEACETIC ACID

METABOLITE -> PARENT

Amount:


					32WLD5Y2TX

3H-1,2,4-TRIAZOL-3-ONE, 5-((((1S)-1-(4-FLUOROPHENYL)-2-HYDROXYETHYL)AMINO)METHYL)-1,2-DIHYDRO-

METABOLITE -> PARENT

Amount:

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Type

Details


					CV944ASG28

APREPITANT, (-)-

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount:

[<0.1] PERCENT PEAK AREA (limits)


					TQ265G4AMC

APREPITANT OPEN RING METHYL ESTER

IMPURITY -> PARENT

Amount:


					ZAK2DKS46U

4-DEFLUORO-4-(P-FLUOROPHENYL) APREPITANT

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:

[<0.1] PERCENT PEAK AREA (limits)


					I8ZN5S5LTS

DEFLUORO APREPITANT

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount:

[<0.15] PERCENT PEAK AREA (limits)


					TME8PY9FMY

3H-1,2,4-TRIAZOL-3-ONE, 5-(((2R,3S)-2-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4'-FLUORO(1,1'-BIPHENYL)-3-YL)-4-MORPHOLINYL)METHYL)-1,2-DIHYDRO-

IMPURITY -> PARENT

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount:

[<0.1] PERCENT PEAK AREA (limits)

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Type

Details


					1NF15YR6UY

APREPITANT

ACTIVE MOIETY

Amount:

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Name	Property Type	Amount
Volume of Distribution	PHARMACOKINETIC	87 LITERS (average)

Tmax	PHARMACOKINETIC	4 hours (average)

Biological Half-life	PHARMACOKINETIC	[9 to 13] hours (average)