Drug Information
| Drug General Information | Top | |||
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| Drug ID |
D0GU4K
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| Former ID |
DAP000362
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| Drug Name |
Aprepitant
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| Synonyms |
Aprepitant [USAN]; L 754030; MK 0869; Emend (TN); L-754030; MK-0869; ONO-7436; Aprepitant (JAN/USAN/INN); MK-869, L-754030, Emend, Aprepitant; 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one; 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one; 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one; 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one; 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
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| Drug Type |
Small molecular drug
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| Indication | Depression [ICD-11: 6A70-6A7Z; ICD-9: 311] | Approved | [1], [2] | |
| Nausea [ICD-11: MD90; ICD-10: R11] | Approved | [3], [4] | ||
| Solid tumour/cancer [ICD-11: 2A00-2F9Z; ICD-10: C76-C80; ICD-9: 140-229] | Phase 3 | [5] | ||
| Therapeutic Class |
Antiemetics
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| Company |
Merck & Co
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| Structure |
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Download2D MOL |
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| Formula |
C23H21F7N4O3
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| Canonical SMILES |
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
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| 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
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| InChIKey |
ATALOFNDEOCMKK-OITMNORJSA-N
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| CAS Number |
CAS 170729-80-3
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| PubChem Compound ID | ||||
| PubChem Substance ID |
12015114, 14787735, 14812125, 14861083, 17194840, 17397125, 43529742, 46505211, 57371901, 78987111, 85688297, 87325160, 92309268, 99004566, 99436929, 103537416, 104093182, 114787856, 124757066, 125163870, 126591284, 127455160, 131407867, 134340233, 136920424, 137218139, 142087425, 144115619, 144241223, 152034917, 152108763, 152258074, 152344114, 160646913, 162011655, 162037494, 162180403, 162802005, 164831883, 174527912, 175268021, 175611987, 176484545, 176484962, 177749355, 178100479, 179150056, 184816401, 188899509, 223704605
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| ChEBI ID |
CHEBI:499361
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| ADReCS Drug ID | BADD_D00157 | |||
| SuperDrug ATC ID |
A04AD12
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| SuperDrug CAS ID |
cas=170729803
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| Interaction between the Drug and Microbe | Top | |||
|---|---|---|---|---|
| The Abundace of Studied Microbe(s) Regulated by Drug | ||||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Bacteroidales | ||||
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Studied Microbe: Bacteroides caccae
Show/Hide Hierarchy
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[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bacteroides caccae was decreased by Aprepitant (adjusted p-values: 3.98E-03). | |||
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Studied Microbe: Bacteroides fragilis enterotoxigenic
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bacteroides fragilis enterotoxigenic was decreased by Aprepitant (adjusted p-values: 2.42E-04). | |||
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Studied Microbe: Bacteroides fragilis nontoxigenic
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bacteroides fragilis nontoxigenic was decreased by Aprepitant (adjusted p-values: 2.76E-04). | |||
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Studied Microbe: Bacteroides vulgatus
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|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bacteroides vulgatus was decreased by Aprepitant (adjusted p-values: 5.61E-06). | |||
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Studied Microbe: Parabacteroides distasonis
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Parabacteroides distasonis was decreased by Aprepitant (adjusted p-values: 1.99E-03). | |||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Bifidobacteriales | ||||
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Studied Microbe: Bifidobacterium longum
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Bifidobacterium longum was decreased by Aprepitant (adjusted p-values: 8.27E-03). | |||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Eubacteriales | ||||
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Studied Microbe: Blautia obeum
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Blautia obeum was decreased by Aprepitant (adjusted p-values: 1.20E-03). | |||
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Studied Microbe: Roseburia hominis
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Roseburia hominis was decreased by Aprepitant (adjusted p-values: 1.01E-03). | |||
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Studied Microbe: Roseburia intestinalis
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Roseburia intestinalis was decreased by Aprepitant (adjusted p-values: 4.54E-04). | |||
| The Order in the Taxonomic Hierarchy of the following Microbe(s): Veillonellales | ||||
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Studied Microbe: Veillonella parvula
Show/Hide Hierarchy
|
[6] | |||
| Hierarchy | ||||
| Abundance Change | Decrease | |||
| Experiment Method | High-throughput screening | |||
| Description | The abundance of Veillonella parvula was decreased by Aprepitant (adjusted p-values: 8.76E-03). | |||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Substance-P receptor (TACR1) | Target Info | Antagonist | [7] |
| KEGG Pathway | Calcium signaling pathway | |||
| Neuroactive ligand-receptor interaction | ||||
| Measles | ||||
| Panther Pathway | CCKR signaling map ST | |||
| Reactome | G alpha (q) signalling events | |||
| WikiPathways | SIDS Susceptibility Pathways | |||
| Gastrin-CREB signalling pathway via PKC and MAPK | ||||
| Spinal Cord Injury | ||||
| Peptide GPCRs | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015 | |||
| REF 2 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009602) | |||
| REF 3 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3490). | |||
| REF 4 | Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77. | |||
| REF 5 | ClinicalTrials.gov (NCT00571168) Efficacy and Safety of Aprepitant in Subjects With Multiple Myeloma During and After High-dose Chemotherapy. U.S. National Institutes of Health. | |||
| REF 6 | Extensive impact of non-antibiotic drugs on human gut bacteria. Nature. 2018 Mar 29;555(7698):623-628. | |||
| REF 7 | Potent, brain-penetrant, hydroisoindoline-based human neurokinin-1 receptor antagonists. J Med Chem. 2009 May 14;52(9):3039-46. | |||
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