VESTIPITANT MESYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII OWR424W90Q
EPA CompTox DTXSID10187093

Structure

InChI Key BHECXGHXWKHZOY-DXPOFMJKSA-N
Smiles CS(=O)(=O)O.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.CH4O3S/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;1-5(2,3)4/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3;1H3,(H,2,3,4)/t14-,20-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28F7N3O4S
Molecular Weight 587.56
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

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST PubMed

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2104992
FDA SRS OWR424W90Q
PubChem 24969622
SureChEMBL SCHEMBL14335197
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