Synonyms
Status
Molecule Category Free-form
ATC N05AE05
UNII 22IC88528T

Structure

InChI Key PQXKDMSYBGKCJA-CVTJIBDQSA-N
Smiles O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChI
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36N4O2S
Molecular Weight 492.69
AlogP 4.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 56.75
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis Homo sapiens 6.7 nM
Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cortex tissue incubated for 30 mins by liquid scintillation counting method Homo sapiens 2.0 nM
Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method Homo sapiens 1.7 nM
Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method Homo sapiens 0.5 nM
Displacement of [3H]-spiperone from D2 receptor in rat striatum measured after 10 mins Rattus norvegicus 1.68 nM
Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus measured after 30 mins Rattus norvegicus 6.75 nM
Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortex measured after 30 mins Rattus norvegicus 2.03 nM
Displacement of [3H]-5-CT from human recombinant 5HT7b receptor measured after 2 hrs Homo sapiens 0.5 nM
Antagonist activity at human 5-HT7A receptor expressed in HEK cell membranes assessed as reduction in serotonin-induced cAMP accumulation incubated for 20 mins by cAMP functional assay Homo sapiens 15.72 nM

Cross References

Resources Reference
ChEBI 70735
ChEMBL CHEMBL1237021
DrugBank DB08815
DrugCentral 4168
FDA SRS 22IC88528T
Guide to Pharmacology 7461
PharmGKB PA166129557
PubChem 213046
SureChEMBL SCHEMBL677525
ZINC ZINC000003927822