General
Preferred name
APREPITANT
Synonyms
L-754030 ()
MK-869 ()
MK-0869 ()
Aprepitant` ()
Aprepitant (MK-0869) ()
MK-0869, L-754030, Emend ()
L-754,030 ()
Cinvanti ()
NSC-748825 ()
Emend ()
P&D ID
PD009855
CAS
170729-80-3
Tags
probe
natural product
drug
available
Approved by
FDA
First approval
2003
Drug Status
investigational
approved
Drug indication
Depression
Nausea
Solid tumour/cancer
Max Phase
Phase 4
Probe info
Probe selectivity
protein-selective
Probe type
P&D approved
experimental probe
Probe sources
Probe targets
[[ compound.targets[t].gene_name ]]
Probe control
Probe control not defined
Orthogonal probes
7
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Aprepitant is a NK1 receptor antagonist.
(GtoPdb)
METABOLISM
Aprepitant primarily undergoes CYP3A4-mediated metabolism, as well as minor metabolism mediated by CYP1A2 and CYP2C19. About seven metabolites of aprepitant have been identified in human plasma, which all retain weak pharmacological activity.
MOA
Aprepitant has been shown in animal models to inhibit emesis induced by cytotoxic chemotherapeutic agents, such as cisplatin, via central actions. Animal and human Positron Emission Tomography (PET) studies with Aprepitant have shown that it crosses the blood brain barrier and occupies brain NK1 receptors. Animal and human studies show that Aprepitant augments the antiemetic activity of the 5-HT3-receptor antagonist ondansetron and the corticosteroid; ethasone and inhibits both the acute and delayed phases of cisplatin induced emesis.
MOA
Antagonist
(Chemical Probes.org)
DESCRIPTION
Potent and selective S1P1 receptor antagonist; inhibits angiogenesis
(Tocris Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
2
Organisms
0
Compound Sets
32
AdooQ Bioactive Compound Library
Axon Medchem Screening Library
Cayman Chemical Bioactives
CeMM library of unique drugs (CLOUD)
ChEMBL Approved Drugs
ChEMBL Drugs
Chemical Probes.org
Concise Guide to Pharmacology 2017/18
Concise Guide to Pharmacology 2019/20
Concise Guide to Pharmacology 2021/22
Concise Guide to Pharmacology 2023/24
Drug Repurposing Hub
DrugBank
DrugBank Approved Drugs
DrugCentral
DrugCentral Approved Drugs
DrugMAP
DrugMAP Approved Drugs
Enamine BioReference Compounds
EU-OPENSCREEN Bioactive Compound Library
Guide to Pharmacology
High-quality chemical probes
LSP-MoA library (Laboratory of Systems Pharmacology)
MedChem Express Bioactive Compound Library
NCATS Inxight Approved Drugs
NPC Screening Collection
Other bioactive compounds
Prestwick Chemical Library
ReFrame library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
Tocris Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
50
Molecular Weight
534.15
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
6
Ring Count
4
Aromatic Ring Count
3
cLogP
4.95
TPSA
83.24
Fraction CSP3
0.39
Chiral centers
3.0
Largest ring
6.0
QED
0.44
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
MOA
neurokinin receptor antagonist
Antagonist
tachykinin antagonist
Target
Neurokinin 1 receptor
NK1
TACR1
NK1 antagonist
antibiotic
Bacterial
HIV
Neurokinin Receptor
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha
Pathway
Neuroscience
Anti-infection
GPCR/G protein
Neuronal Signaling
Primary Target
NK1 Receptors
Indication
nausea, vomiting
Therapeutic Class
Antiemetics
Target class
GPCR
Target subclass
NK-1 Receptor
Source data
