aprepitant (Q621834)

5-{[(2S,3R)-2-{(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one

Aprepitant (English)

3 October 2016

2 references

inferred from InChIKey

5-{[(2R,3R)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one

inferred from InChI

1 reference

5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₂₃H₂₁F₇N₄O₃

1 reference

Aprepitant (English)

19 November 2016

CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F

1 reference

RCSB protein data bank

PDB ligand ID

GBQ

16 February 2021

isomeric SMILES

C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)NN3)c4ccc(cc4)F

1 reference

RCSB protein data bank

PDB ligand ID

GBQ

https://www.whocc.no/atc_ddd_index/?code=A04AD12

16 February 2021

defined daily dose

165 milligram

route of administration

oral administration

1 reference

reference URL

150 milligram

route of administration

parenteral route of administration

1 reference

reference URL

https://www.whocc.no/atc_ddd_index/?code=A04AD12

active ingredient in

Emend

1 reference

European Medicines Agency product number

EMEA/H/C/000527

reference URL

http://www.ema.europa.eu/ema/index.jsp?curl=pages/medicines/human/medicines/000527/human_med_000760.jsp

22 March 2017

1 reference

14 February 2018

World Health Organisation international non-proprietary name

aprepitant (English)

1 reference

aprepitant (English)

significant drug interaction

3 October 2016

rac-warfarin

side effect

decreased international normalised ratio

1 reference

sourcing circumstances

established

A reference set of clinically relevant adverse drug-drug interactions

rac-warfarin

side effect

shortened prothrombin time

1 reference

sourcing circumstances

established

A reference set of clinically relevant adverse drug-drug interactions

physically interacts with

Tachykinin receptor 1

subject has role

antagonist

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

3490

Australian pregnancy category B1

17 August 2016

pregnancy category

1 reference

imported from Wikimedia project

English Wikipedia

US pregnancy category B

1 reference

imported from Wikimedia project

English Wikipedia

LiverTox likelihood score

LiverTox toxicity likelihood category E

1 reference

8 April 2021

https://www.ncbi.nlm.nih.gov/books/n/livertox/Aprepitant

25 July 2017

1 reference

Medical Subject Headings

MeSH descriptor ID

C114556

15 March 2018

NK1 receptor antagonists

1 reference

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

Medical Subject Headings

15 March 2018

Aprepitant

0 references

Identifiers

InChI

0 references

1 reference

ChEBI release 2020-09-01

CAS Registry Number

170729-80-3

2 references

aprepitant (English)

19 November 2016

https://commonchemistry.cas.org/detail?cas_rn=170729-80-3

10 April 2021

1 reference

aprepitant (English)

19 November 2016

1 reference

Aprepitant (English)

19 November 2016

Reaxys registry number

8096869

1 reference

aprepitant (English)

3 October 2016

mapping relation type

2 references

APREPITANT (English)

19 November 2016

International Chemical Identifier

InChI

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

1 reference

APREPITANT (English)

19 November 2016

2 references

inferred from InChIKey

1 reference

1 reference

DSSTOX compound identifier

0 references

0 references

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.202.762

27 December 2018

ECHA Substance Infocard ID

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy)-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-one (English)

quotation

CAS no.: 170729-80-3 (English)

100.202.762

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.202.762

27 December 2018

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy)-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-one (English)

quotation

CAS no.: 170729-80-3 (English)

1 reference

Guide to Pharmacology Ligand ID

Aprepitant (English)

publication date

17 November 2015

3490

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

3490

aprepitant (English)

19 November 2016

Aprepitant

0 references

0 references

1 reference

aprepitant (English)

19 November 2016

1 reference

Human Metabolome Database ID

HMDB0014811

2 references

inferred from InChIKey

2 references

aprepitant (English)

19 November 2016

MedlinePlus drug identifier

0 references

1 reference

aprepitant (English)

19 November 2016

0 references

1 reference

1 reference

electronic Essential Medicines List medicine ID

aprepitant (English)

3 October 2016

0 references

0 references

0 references

1 reference

28 October 2013

Microsoft Academic ID

0 references

1 reference

26 January 2022

https://docs.openalex.org/download-snapshot/snapshot-data-format

UMLS CUI

C1176306

1 reference