VOFOPITANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: K08BK043YS

Structure
InChI Key XILNRORTJVDYRH-HKUYNNGSSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor 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 - 0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Sleep Initiation and Maintenance Disorders 2 D007319 ClinicalTrials
Bipolar Disorder 1 D001714 ClinicalTrials

Related Entries

Scaffolds

Cross References

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