EPELSIBAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T2EZ19HX73

Structure
InChI Key UWHCWRQFNKUYCG-QUZACWSFSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Oxytocin receptor 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 - 0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Adenomyosis 2 D062788 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 872599-83-2
ChEMBL CHEMBL2037511
DrugBank DB11934
FDA SRS T2EZ19HX73
PubChem 11634973
SureChEMBL SCHEMBL1597672
CONTENTS