VOFOPITANT

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Synonyms
Status
Molecule Category Free-form
UNII K08BK043YS

Structure

InChI Key XILNRORTJVDYRH-HKUYNNGSSA-N
Smiles COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChI
InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23F3N6O
Molecular Weight 432.45
AlogP 3.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 76.89
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 0.08 - 0.05012 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.08 - 0.05012 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL522302
DrugBank DB12436
FDA SRS K08BK043YS
Guide to Pharmacology 5752
SureChEMBL SCHEMBL310338
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