RETOSIBAN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: GIE06H28OX

Structure
InChI Key PLVGDGRBPMVYPB-FDUHJNRSSA-N
Smile CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1
InChI
InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H34N4O5
Molecular Weight 494.59
AlogP 2.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 104.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Oxytocin receptor antagonist PubMed
Primary Target
OT receptor
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
- - - 1-4 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Premature Birth 3 D047928 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 820957-38-8
ChEMBL CHEMBL429736
DrugBank DB11818
EPA CompTox DTXSID00231559
FDA SRS GIE06H28OX
Guide to Pharmacology 8403
PDB NU2
PubChem 11340891
SureChEMBL SCHEMBL230301
ZINC ZINC000006718496
CONTENTS