APREPITANT

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A04AD12
UNII 1NF15YR6UY
EPA CompTox DTXSID3049047

Structure

InChI Key ATALOFNDEOCMKK-OITMNORJSA-N
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
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21F7N4O3
Molecular Weight 534.43
AlogP 4.95
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 83.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 46 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 0.09-1.41 8.318 0.07943-454.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gerbillinae
- 0.09 - - -
Homo sapiens
- 0.09-46 8.318 0.07943-454.1 -

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Related Entries

Cross References

Resources Reference
ChEBI 499361
ChEMBL CHEMBL1471
DrugBank DB00673
DrugCentral 230
FDA SRS 1NF15YR6UY
Human Metabolome Database HMDB0014811
Guide to Pharmacology 3490
KEGG D02968
PDB GBQ
PubChem 135413536
SureChEMBL SCHEMBL264924
ZINC ZINC000027428713
CONTENTS