Synonyms
Status
Molecule Category UNKNOWN
UNII S052TOI9BI
EPA CompTox DTXSID50187092

Structure

InChI Key SBBYBXSFWOLDDG-JLTOFOAXSA-N
Smiles 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
Assay Description Organism Bioactivity Reference
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells Homo sapiens 0.2239 nM
Binding affinity to human recombinant NK1 receptor expressed in CHO cells assessed as dissociation constant Homo sapiens 0.0302 nM
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells Homo sapiens 0.2512 nM
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting Homo sapiens 0.2239 nM
Antagonist activity at NK1 receptor (unknown origin) Homo sapiens 0.25 nM

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL522987
DrugBank DB11949
FDA SRS S052TOI9BI
Guide to Pharmacology 5757
PubChem 9832383
SureChEMBL SCHEMBL2485871