EZLOPITANT

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Synonyms
Status
Molecule Category Free-form
UNII 3L098A8MPY

Structure

InChI Key XPNMCDYOYIKVGB-CONSDPRKSA-N
Smiles COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38N2O
Molecular Weight 454.66
AlogP 6.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 24.5
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - 420 64.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 420 64.1

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL515966
FDA SRS 3L098A8MPY
Guide to Pharmacology 5751
PubChem 188927
SureChEMBL SCHEMBL383011
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