VELUSETRAG

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII J4VNV64ARB

Structure

InChI Key HXLOHDZQBKCUCR-WOZUAGRISA-N
Smiles CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChI
InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36N4O5S
Molecular Weight 504.65
AlogP 1.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 111.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 4 (5-HT4) receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 13
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
0.631-12.59 - - 19.95 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
12.59 - - - -
Homo sapiens
5.012 - - 19.95 13

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2087337
DrugBank DB12702
FDA SRS J4VNV64ARB
Guide to Pharmacology 8425
SureChEMBL SCHEMBL2917361
ZINC ZINC000100374472
CONTENTS