BURAPITANT

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Synonyms
Status
Molecule Category Free-form
UNII E35SK332MS

Structure

InChI Key ZLNYUCXXSDDIFU-UHFFFAOYSA-N
Smiles CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1
InChI
InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35Cl2F6N3O3
Molecular Weight 682.53
AlogP 6.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 75.87
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 45.0

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 CHEMBL3544947
FDA SRS E35SK332MS
PubChem 23649599
SureChEMBL SCHEMBL1281822
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