Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DM053KT)

• Drug Name: Aprepitant Drug Info
• 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

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Approved	[1]
Nausea	MD90	Approved	[2]
Vomiting	MD90	Approved	[3]
Solid tumour/cancer	2A00-2F9Z	Phase 3	[4]

• Therapeutic Class: Antiemetics
• Cross-matching ID:
  PubChem CID: 135413536
  ChEBI ID: CHEBI:499361
  CAS Number: CAS 170729-80-3
  TTD Drug ID: DM053KT
  VARIDT Drug ID: DR01398
  INTEDE Drug ID: DR0125
  ACDINA Drug ID: D00042

Molecule-Related Drug Atlas

Drug(s) Targeting Substance-P receptor (TACR1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Selegiline	DM6034S	Major depressive disorder	6A70.3	Approved	[10]
Rolapitant	DM8XP26	Chemotherapy-induced nausea	MD90	Approved	[11]
Netupitant	DMEKAYI	Chemotherapy-induced nausea	MD90	Phase 3	[11]
Serlopitant	DM5VH6U	Prurigo nodularis	EC91.0	Phase 3	[12]
LY-686017	DM7WORZ	Atopic dermatitis	EA80	Phase 3	[13]
Elinzanetant	DMC6EFI	Hot flushes	GA30	Phase 3	[14]
CP-122721	DMSWLM5	Major depressive disorder	6A70.3	Phase 2	[15]
FR139317	DMEL5SV	Hypertension	BA00-BA04	Phase 2	[10]
VOFOPITANT HYDROCHLORIDE	DMQMYP5	Vomiting	MD90	Phase 2	[16]
LY-2590443	DM81UJW	Migraine	8A80	Phase 2	[17]

Drug(s) Transported By P-glycoprotein 1 (ABCB1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Amoxicillin	DMUYNEI	Acute otitis media	AB00	Approved	[18]
Doxorubicin	DMVP5YE	Acute myelogenous leukaemia	2A41	Approved	[19]
Methotrexate	DM2TEOL	Anterior urethra cancer		Approved	[20]
Folic Acid	DMEMBJC	Colorectal carcinoma		Approved	[21]
Fluorouracil	DMUM7HZ	Adenocarcinoma	2D40	Approved	[20]
Cisplatin	DMRHGI9	Adenocarcinoma	2D40	Approved	[20]
Progesterone	DMUY35B	Amenorrhea	GA20.0	Approved	[22]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[20]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[23]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[24]

Drug(s) Metabolized By Cytochrome P450 3A4 (CYP3A4)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Doxorubicin	DMVP5YE	Acute myelogenous leukaemia	2A41	Approved	[25]
Progesterone	DMUY35B	Amenorrhea	GA20.0	Approved	[26]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[27]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[28]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[29]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[30]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[31]
Zidovudine	DM4KI7O	Human immunodeficiency virus infection	1C62	Approved	[32]
Prasterone	DM67VKL	Chronic obstructive pulmonary disease	CA22	Approved	[26]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[33]

Drug(s) Metabolized By Cytochrome P450 1A2 (CYP1A2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Fluorouracil	DMUM7HZ	Adenocarcinoma	2D40	Approved	[34]
Dinoprostone	DMTYOPD	Medical abortion	JA00.1Z	Approved	[35]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[36]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[37]
Acetaminophen	DMUIE76	Allergic rhinitis	CA08.0	Approved	[38]
Imatinib	DM7RJXL	Acute lymphoblastic leukaemia	2A85	Approved	[39]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[31]
Oxaliplatin	DMQNWRD	Adenocarcinoma	2D40	Approved	[40]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[41]
Diclofenac	DMPIHLS	Chronic renal failure	GB61.Z	Approved	[42]

Drug(s) Metabolized By Mephenytoin 4-hydroxylase (CYP2C19)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Amoxicillin	DMUYNEI	Acute otitis media	AB00	Approved	[43]
Progesterone	DMUY35B	Amenorrhea	GA20.0	Approved	[44]
Tamoxifen	DMLB0EZ	Breast cancer	2C60-2C65	Approved	[45]
Estradiol	DMUNTE3	Acne vulgaris	ED80	Approved	[46]
Zidovudine	DM4KI7O	Human immunodeficiency virus infection	1C62	Approved	[47]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[48]
Diclofenac	DMPIHLS	Chronic renal failure	GB61.Z	Approved	[49]
Valproate	DMCFE9I	Epilepsy	8A60-8A68	Approved	[50]
Quinine	DMSWYF5	Malaria	1F40-1F45	Approved	[51]
Propofol	DMB4OLE	Anaesthesia	9A78.6	Approved	[52]

Drug(s) Affected By NF-kappa-B inhibitor alpha (NFKBIA)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Fructose	DM43AN2	Vomiting	MD90	Approved	[53]
Cannabidiol	DM0659E	Dravet syndrome	8A61.11	Approved	[54]
Fulvestrant	DM0YZC6	Breast cancer	2C60-2C65	Approved	[55]
Hydrogen peroxide	DM1NG5W	Infectious disease	1A00-CA43.1	Approved	[56]
Colchicine	DM2POTE	Acute gout flare	FA25.0	Approved	[57]
Sulindac	DM2QHZU	Acute myelogenous leukaemia	2A41	Approved	[58]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[59]
Deoxycholic acid	DM3GYAL	Subcutaneous fat disorder	EF02	Approved	[60]
Quercetin	DM3NC4M	Obesity	5B81	Approved	[61]
Troglitazone	DM3VFPD	Diabetic complication	5A2Y	Approved	[62]

Drug(s) Affected By Caspase-3 (CASP3)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Sevoflurane	DMC9O43	Anaesthesia	9A78.6	Approved	[63]
Arsenic trioxide	DM61TA4	Acute lymphoblastic leukaemia	2A85	Approved	[64]
Lovastatin	DM9OZWQ	Arteriosclerosis	BD40	Approved	[65]
Cidofovir	DMA13GD	Cytomegalovirus infection	1D82	Approved	[66]
Docetaxel	DMDI269	Advanced cancer	2A00-2F9Z	Approved	[67]
Etoposide	DMNH3PG	Acute myelogenous leukaemia	2A41	Approved	[68]
Cisplatin	DMRHGI9	Adenocarcinoma	2D40	Approved	[69]
Mannitol	DMSCDY9	Bronchiectasis	CA24	Approved	[70]
Doxorubicin	DMVP5YE	Acute myelogenous leukaemia	2A41	Approved	[71]
Cannabidiol	DM0659E	Dravet syndrome	8A61.11	Approved	[72]

Drug(s) Affected By Apoptosis regulator BAX (BAX)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Sevoflurane	DMC9O43	Anaesthesia	9A78.6	Approved	[73]
Cannabidiol	DM0659E	Dravet syndrome	8A61.11	Approved	[74]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[75]
Beta-carotene	DM0RXBT	Vitamin deficiency	5B55-5B71	Approved	[76]
Leuprorelin acetate	DM15HAT	Prostate cancer	2C82.0	Approved	[77]
Talazoparib	DM1KS78	Breast cancer	2C60-2C65	Approved	[78]
Hydrogen peroxide	DM1NG5W	Infectious disease	1A00-CA43.1	Approved	[79]
Meloxicam	DM2AR7L	Arthritis	FA20	Approved	[80]
Ciprofloxacin XR	DM2NLS9	Acute gonococcal cervicitis		Approved	[81]
Colchicine	DM2POTE	Acute gout flare	FA25.0	Approved	[82]

Drug(s) Affected By Baculoviral IAP repeat-containing protein 3 (BIRC3)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Paclitaxel	DMLB81S	Breast carcinoma		Approved	[83]
Fulvestrant	DM0YZC6	Breast cancer	2C60-2C65	Approved	[84]
Nitric Oxide	DM1RBYG	Hypertension	BA00-BA04	Approved	[85]
Methotrexate	DM2TEOL	Anterior urethra cancer		Approved	[86]
obeticholic acid	DM3Q1SM	Primary biliary cholangitis	DB96.1	Approved	[87]
Tretinoin	DM49DUI	Acne vulgaris	ED80	Approved	[88]
Cyclophosphamide	DM4O2Z7	Advanced cancer	2A00-2F9Z	Approved	[89]
Arsenic trioxide	DM61TA4	Acute lymphoblastic leukaemia	2A85	Approved	[90]
Trovafloxacin	DM6AN32	Acute gonococcal cervicitis		Approved	[91]
Hydroquinone	DM6AVR4	Melasma	ED60.1	Approved	[92]

Drug(s) Affected By Baculoviral IAP repeat-containing protein 2 (BIRC2)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Paclitaxel	DMLB81S	Breast carcinoma		Approved	[83]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[93]
Tretinoin	DM49DUI	Acne vulgaris	ED80	Approved	[94]
Crizotinib	DM4F29C	Non-small-cell lung cancer	2C25.Y	Approved	[95]
Chlorpromazine	DMBGZI3	Acute intermittent hepatic porphyria	5C58.11	Approved	[96]
Arsenic trioxide	DM61TA4	Acute lymphoblastic leukaemia	2A85	Approved	[97]
Trovafloxacin	DM6AN32	Acute gonococcal cervicitis		Approved	[91]
Etodolac	DM6WJO9	Osteoarthritis	FA00-FA05	Approved	[98]
Calcitriol	DM8ZVJ7	Congenital alopecia	LC30	Approved	[99]
Ciclosporin	DMAZJFX	Graft-versus-host disease	4B24	Approved	[100]

Drug(s) Affected By Bcl2-associated agonist of cell death (BAD)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Paclitaxel	DMLB81S	Breast carcinoma		Approved	[101]
Cannabidiol	DM0659E	Dravet syndrome	8A61.11	Approved	[54]
Sulindac	DM2QHZU	Acute myelogenous leukaemia	2A41	Approved	[102]
Simvastatin	DM30SGU	Arteriosclerosis	BD40	Approved	[103]
Quercetin	DM3NC4M	Obesity	5B81	Approved	[104]
obeticholic acid	DM3Q1SM	Primary biliary cholangitis	DB96.1	Approved	[87]
Tretinoin	DM49DUI	Acne vulgaris	ED80	Approved	[105]
Arsenic trioxide	DM61TA4	Acute lymphoblastic leukaemia	2A85	Approved	[106]
Aspirin	DM672AH	Acute coronary syndrome	BA41	Approved	[107]
Hydroquinone	DM6AVR4	Melasma	ED60.1	Approved	[108]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[5]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[6]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[7]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[8]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[8]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[9]
Baculoviral IAP repeat-containing protein 2 (BIRC2)	OTFXFREP	BIRC2_HUMAN	Gene/Protein Processing	[9]
Baculoviral IAP repeat-containing protein 3 (BIRC3)	OT3E95KB	BIRC3_HUMAN	Gene/Protein Processing	[9]
Bcl2-associated agonist of cell death (BAD)	OT63ERYM	BAD_HUMAN	Gene/Protein Processing	[9]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[9]
NF-kappa-B inhibitor alpha (NFKBIA)	OTFT924M	IKBA_HUMAN	Post-Translational Modifications	[9]

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