NELOTANSERIN

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Synonyms
Status
Molecule Category Free-form
UNII 4ZA73QEW2P
EPA CompTox DTXSID40232868

Structure

InChI Key COSPVUFTLGQDQL-UHFFFAOYSA-N
Smiles COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChI
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15BrF2N4O2
Molecular Weight 437.24
AlogP 4.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 68.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 2a (5-HT2a) receptor inverse agonist INVERSE AGONIST PubMed Wikipedia
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
- 0.631 - 0.51-158.49 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.631 - 0.51-158.49 -
Rattus norvegicus
- - - 5.012 -

Target Conservation

Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468

Cross References

Resources Reference
ChEMBL CHEMBL598172
DrugBank DB12555
FDA SRS 4ZA73QEW2P
PubChem 11683556
SureChEMBL SCHEMBL2345325
ZINC ZINC000038239930
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