TEGASEROD MALEATE

Search structure
Trade Names:
Synonyms:
Status: Approved (2002) Withdrawn (2007)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: E5XNT3RF5A

Structure
InChI Key CPDDZSSEAVLMRY-FEQFWAPWSA-N
Smile 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

Action Mechanism of Action Reference
PARTIAL AGONIST Serotonin 4 (5-HT4) receptor 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
- - - - 113

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

MCS

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
24.35
General disorders and administration site conditions
9.91
Injury, poisoning and procedural complications
6.25
Nervous system disorders
6.03
Vascular disorders
6.03
Investigations
4.96
Psychiatric disorders
4.96
Cardiac disorders
4.74
Infections and infestations
4.53
Metabolism and nutrition disorders
3.88
Musculoskeletal and connective tissue disorders
3.88
Hepatobiliary disorders
3.45
Renal and urinary disorders
3.45
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.37
Respiratory, thoracic and mediastinal disorders
2.37
Endocrine disorders
2.16

Cross References

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