brexpiprazole   Click here for help

GtoPdb Ligand ID: 7672

Synonyms: OPC 34712 | OPC-34712 | Rxulti®
Approved drug
brexpiprazole is an approved drug (FDA (2015), EMA (2018))
Compound class: Synthetic organic
Comment: Brexpiprazole is a serotonin-dopamine activity modulator (SDAM) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 76.81
Molecular weight 433.18
XLogP 5.36
No. Lipinski's rules broken 1
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Canonical SMILES O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(CC1)c1cccc2c1ccs2
Isomeric SMILES O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(CC1)c1cccc2c1ccs2
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)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
D2 receptor Hs Agonist Partial agonist 9.5 pKi - 2
pKi 9.5 (Ki 3x10-10 M) [2]