Compound: Retosiban
SMILES: O=C1N([C@@H](C(=O)N[C@@H]1C2Cc3ccccc3C2)[C@H](CC)C)[C@H](c4nc(C)oc4)C(=O)N5CCOCC5
InChIKey: PLVGDGRBPMVYPB-FDUHJNRSSA-N
Synonyms: Retosiban, 820957-38-8, GSK221149A, GSK-221149A, GSK221149, GIE06H28OX, GSK 221149A, GSK-221149, (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione, DTXSID00231559, (3R,6R)-6-[(2S)-Butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione, retosibanum, (3R,6R)-6-((2S)-BUTAN-2-YL)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-1-((1R)-1-(2-METHYL-1,3-OXAZOL-4-YL)-2-(MORPHOLIN-4-YL)-2-OXOETHYL)PIPERAZINE-2,5-DIONE, (3R,6R)-6-((2S)-butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl)piperazine-2,5-dione, RefChem:879490, DTXCID80154050, (3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2-methyl-4-oxazolyl)-2-(4-morpholinyl)-2-oxoethyl)-6-((1S)-1-methylpropyl)-2,5-piperazinedione, Retosiban [USAN:INN], UNII-GIE06H28OX, Retosiban [USAN], CHEMBL429736, Retosiban (USAN), (3R,6R)-6-((2S)-Butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2-methyl- 1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl)piperazine-2,5-dione, Morpholine, 4-((2R)-((3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-((1S)-1- methylpropyl)-2,5-dioxo-1-piperazinyl)(2-methyl-4-oxazolyl)acetyl)-, GSK 221149; GSK 221149A, RETOSIBAN [INN], SCHEMBL230301, GTPL8403, orb1706726, SCHEMBL29376892, CHEBI:188651, PLVGDGRBPMVYPB-FDUHJNRSSA-N, BDBM50372608, EX-A12369, MFCD19443707, AKOS040742542, GSK-221,149-A, DB11818, DA-67173, HY-14778, MS-29186, CS-0003555, NS00070346, D08986, G14036, Q7316883, (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione, (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2.5-piperazinedione, (3R,6R)-3-indan-2-yl-1-[(1R)-1-(2-methyloxazol-4-yl)-2-morpholino-2-oxo-ethyl]-6-[(1S)-1-methylpropyl]piperazine-2,5-dione, 2,5-Piperazinedione, 3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-4-oxazolyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-, (3R,6R)-, MORPHOLINE, 4-((2R)-2-((3R,6R)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-6-((1S)-1-METHYLPROPYL)-2,5-DIOXO-1-PIPERAZINYL)-2-(2-METHYL-4-OXAZOLYL)ACETYL)-
Theoretical properties:
molecular_formula: C27H34N4O5
molecular_weight: 494.6 g/mol
exact_mass: 494.25292020 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Retosiban is a dipeptide.
chembl: RETOSIBAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Retosiban also known as GSK-221,149-A is an oral drug which acts as an oxytocin receptor antagonist.  It is being developed by GlaxoSmithKline for the treatment of preterm labour. Retosiban has high affinity for the oxytocin receptor (Ki = 0.65 nM) and has greater than 1400-fold selectivity over the related vasopressin receptors