retosiban   Click here for help

GtoPdb Ligand ID: 8403

Synonyms: GSK-221,149-A | GSK-221149A | GSK221149A
PDB Ligand
Compound class: Synthetic organic
Comment: Retosiban is a investigational non-peptide oxytocin antagonist [3-4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 104.98
Molecular weight 494.25
XLogP 1.59
No. Lipinski's rules broken 0
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Canonical SMILES CCC(C1C(=O)NC(C(=O)N1C(C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C
Isomeric SMILES CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8924 retosiban
Synonyms Click here for help
GSK-221,149-A | GSK-221149A | GSK221149A
Database Links Click here for help
Specialist databases
GPCRdb Ligand retosiban
Other databases
CAS Registry No. 820957-38-8
ChEMBL Ligand CHEMBL429736
GtoPdb PubChem SID 252166613
PubChem CID 11340891
Search Google for chemical match using the InChIKey PLVGDGRBPMVYPB-FDUHJNRSSA-N
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UniChem Compound Search for chemical match using the InChIKey PLVGDGRBPMVYPB-FDUHJNRSSA-N
UniChem Connectivity Search for chemical match using the InChIKey PLVGDGRBPMVYPB-FDUHJNRSSA-N
Wikipedia Retosiban