TEGASEROD

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Synonyms
Status
Molecule Category Free-form
ATC A06AX06
UNII 458VC51857
EPA CompTox DTXSID6045955

Structure

InChI Key IKBKZGMPCYNSLU-RGVLZGJSSA-N
Smiles CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChI
InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23N5O
Molecular Weight 301.39
AlogP 2.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 85.29
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 33-33
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
1-15.85 - - 3.981-31 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
6.31-12.59 - - - -
Homo sapiens
1-15.85 - - 3.981-31 33-33

Cross References

Resources Reference
ChEBI 51043
ChEMBL CHEMBL76370
DrugBank DB01079
FDA SRS 458VC51857
Guide to Pharmacology 226
PubChem 135409453
SureChEMBL SCHEMBL16464
ZINC ZINC000001545565
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