TEGASEROD MALEATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII E5XNT3RF5A

Structure

InChI Key CPDDZSSEAVLMRY-FEQFWAPWSA-N
Smiles CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H27N5O5
Molecular Weight 417.47
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

Mechanism of Action Action Reference
Serotonin 4 (5-HT4) receptor partial agonist PARTIAL AGONIST FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 73.16-112.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 73.16-112.9

Target Conservation

Protein: Serotonin 4 (5-HT4) receptor
Description: 5-hydroxytryptamine receptor 4
Organism : Homo sapiens
Q13639 ENSG00000164270

Cross References

Resources Reference
ChEBI 51044
ChEMBL CHEMBL1516474
FDA SRS E5XNT3RF5A
KEGG D06056
PubChem 135413539
SureChEMBL SCHEMBL27215
ZINC ZINC26403974
CONTENTS