VESTIPITANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: S052TOI9BI

Structure
InChI Key SBBYBXSFWOLDDG-JLTOFOAXSA-N
Smile Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI
InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24F7N3O
Molecular Weight 491.45
AlogP 5.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 35.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

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 0-0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Postoperative Nausea and Vomiting 2 D020250 ClinicalTrials
Phobia, Social 2 D000072861 ClinicalTrials
Sleep Initiation and Maintenance Disorders 2 D007319 ClinicalTrials
Sleep Wake Disorders 2 D012893 ClinicalTrials
Tinnitus 2 D014012 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 334476-46-9
ChEMBL CHEMBL522987
DrugBank DB11949
EPA CompTox DTXSID50187092
FDA SRS S052TOI9BI
Guide to Pharmacology 5757
PubChem 9832383
SureChEMBL SCHEMBL2485871
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