InChIKey	ATALOFNDEOCMKK-OITMNORJSA-N
Compound Name	Aprepitant
Canonical SMILES	C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	3
Pfam Stratification	Cross-Family
Avg pChEMBL	8.03
Source	ChEMBL;BindingDB

DrugBank ID	DB00673
Drug Name	Aprepitant
CAS Number	170729-80-3
Groups	approved investigational
ATC Codes	A04AD12
Description	Aprepitant, an antiemetic, is a substance P/neurokinin 1 (NK1) receptor antagonist which, in combination with other antiemetic agents, is indicated for the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepit...

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Categories: Alimentary Tract and Metabolism Antiemetics Antiemetics and Antinauseants Aprepitant and Prodrugs Autonomic Agents Central Nervous System Agents Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 Inhibitors (weak) Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C9 Inducers Cytochrome P-450 CYP2C9 Inducers (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors (weak) Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (strength unknown) Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (moderate) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inhibitors Cytochrome P-450 CYP3A5 Inhibitors (strength unknown) Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Inhibitors Cytochrome P-450 CYP3A7 Inhibitors (strength unknown) Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Gastrointestinal Agents Morpholines Neurokinin 1 Antagonists Neurokinin-1 Receptor Antagonists Neurotransmitter Agents Oxazines Peripheral Nervous System Agents Substance P/Neurokinin-1 Receptor Antagonist

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Cross-references: BindingDB: 50220136 ChEBI: 499361 CHEMBL1471 ChemSpider: 5293568 Drugs Product Database (DPD): 20156 D02968 PDB: GBQ PharmGKB: PA164747039 PubChem:6918365 PubChem:46505211 RxCUI: 358255 Therapeutic Targets Database: DNC000952 Wikipedia: Aprepitant ZINC: ZINC000027428713