EPELSIBAN

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Synonyms
Status
Molecule Category Free-form
UNII T2EZ19HX73

Structure

InChI Key UWHCWRQFNKUYCG-QUZACWSFSA-N
Smiles CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChI
InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38N4O4
Molecular Weight 518.66
AlogP 2.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 91.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Oxytocin receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- 9.2 - 0.1259 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9.2 - 0.1259 -
Rattus norvegicus
- 192 - - -

Target Conservation

Protein: Oxytocin receptor
Description: Oxytocin receptor
Organism : Homo sapiens
P30559 ENSG00000180914

Cross References

Resources Reference
ChEMBL CHEMBL2037511
DrugBank DB11934
FDA SRS T2EZ19HX73
PubChem 11634973
SureChEMBL SCHEMBL1597672
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