TEMANOGREL

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Synonyms
Status
Molecule Category Free-form
UNII F42Z27575A
EPA CompTox DTXSID70237321

Structure

InChI Key ZEOQUKRCASTCFR-UHFFFAOYSA-N
Smiles COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChI
InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N4O4
Molecular Weight 436.51
AlogP 3.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 77.85
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 2a (5-HT2a) receptor inverse agonist INVERSE AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 32
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 5.2 - 4.9 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 23.1 - - 57-86
Homo sapiens
- 5.2-8.7 - 4.9 32

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1084617
FDA SRS F42Z27575A
PubChem 11604525
SureChEMBL SCHEMBL1166554
ZINC ZINC000035920376
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