LUMATEPERONE TOSYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII JIE88N006O
EPA CompTox DTXSID701026210

Structure

InChI Key LHAPOGAFBLSJJQ-GUTACTQSSA-N
Smiles CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChI
InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36FN3O4S
Molecular Weight 565.71
AlogP 3.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 26.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

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 Adrenergic receptor
- - - 31-73 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 32-108 100
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 7 - 0.54-173 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 61-72 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7 - 0.54-173 100
Rattus norvegicus
- - - 32 -

Cross References

Resources Reference
CAS NUMBER 1187020-80-9
ChEMBL CHEMBL3233142
FDA SRS JIE88N006O
PubChem 44241743
SureChEMBL SCHEMBL1769664
CONTENTS