BREXPIPRAZOLE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N05AX16
UNII 2J3YBM1K8C
EPA CompTox DTXSID40238527

Structure

InChI Key ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Smiles O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N3O2S
Molecular Weight 433.58
AlogP 4.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 48.57
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor partial agonist PARTIAL AGONIST FDA
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 Dopamine receptor
6.3-16.22 - - 0.3-3.8 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 0.09-3.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
6.3-16.22 - - 0.12-3.7 -
Rattus norvegicus
- - - 0.09-3.8 -

Target Conservation

Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394
Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468

Cross References

Resources Reference
ChEBI 134716
ChEMBL CHEMBL2105760
DrugBank DB09128
DrugCentral 5014
FDA SRS 2J3YBM1K8C
Guide to Pharmacology 7672
PharmGKB PA166160053
PubChem 11978813
SureChEMBL SCHEMBL1037592
ZINC ZINC000084758479
CONTENTS