TEGASEROD

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Synonyms
Status
Molecule Category UNKNOWN
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
Assay Description Organism Bioactivity Reference
Displacement of [N-methyl-3H]GR-113808 from human 5HT4 receptor expressed in HEK293 cells Homo sapiens 31.0 nM
Binding affinity at 5HT4 receptor None 3.981 nM
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells Homo sapiens 3.981 nM
Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation Homo sapiens 1.0 nM
Inhibition of human ERG expressed in CHO cells at 3 uM Homo sapiens 33.0 %
Agonist activity at human 5HT4C receptor expressed in a cell line expressing receptor at 10 fold physiological-level assessed as cAMP accumulation Homo sapiens 1.995 nM
5-HT4C receptor-mediated exchange of GDP for europium labeled GTP (pEC50) Homo sapiens 15.85 nM
Agonist activity at 5HT4 receptor in guinea pig colon assessed as longitudinal muscle plexus contraction Cavia porcellus 6.31 nM
Agonist activity at 5HT4 receptor in guinea pig colonic longitudinal muscle/myenteric plexus assessed as contraction Cavia porcellus 6.31 nM
Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells Homo sapiens 3.981 nM
Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP Homo sapiens 2.512 nM
Inhibition of human ERG expressed in CHO cells at 3 uM Homo sapiens 33.0 %
Induction of 5-HT4 receptor-mediated contraction in guinea pig longitudinal muscle myenteric plexus Cavia porcellus 12.59 nM
Binding affinity to serotonin 5-HT7 receptor (unknown origin) Homo sapiens 100.0 nM
Binding affinity to serotonin 5-HT2B receptor (unknown origin) Homo sapiens 1.995 nM
Binding affinity to serotonin 5-HT2A receptor (unknown origin) Homo sapiens 100.0 nM
Binding affinity to serotonin 5-HT2C receptor (unknown origin) Homo sapiens 100.0 nM
Binding affinity to serotonin 5-HT1D receptor (unknown origin) Homo sapiens 100.0 nM
Inhibition of human ERG channel at 3 uM Homo sapiens 33.0 %
Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation Homo sapiens 2.512 nM
Binding affinity to human recombinant 5HT4 receptor Homo sapiens 3.981 nM

Cross References

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