DU 125530

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Synonyms
Status
Molecule Category Free-form
UNII ZB05V621UD
EPA CompTox DTXSID00167208

Structure

InChI Key LYXKFNHUJJDTIA-UHFFFAOYSA-N
Smiles O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChI
InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26ClN3O5S
Molecular Weight 492.0
AlogP 2.86
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 79.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 1a (5-HT1a) receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - 0.08318-0.2884 0.7079 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 0.7079 -

Target Conservation

Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394

Cross References

Resources Reference
ChEMBL CHEMBL79261
DrugBank DB16040
FDA SRS ZB05V621UD
SureChEMBL SCHEMBL1082516
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