RCI-0879   Click here for help

GtoPdb Ligand ID: 11439

Synonyms: RCI0879
Compound class: Synthetic organic
Comment: RCI-0879 is a non-peptide small molecule antagonist of the urotensin-II receptor [1]. It is active in vitro and in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 111.32
Molecular weight 603.17
XLogP 0.37
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCN(C[C@@H]1CN1CCCC1)S(=O)(=O)CCN1CCOCC1)CN1C(=O)COc2c1cc(Cl)c(c2)Cl
Isomeric SMILES O=C(N1CCN(C[C@@H]1CN1CCCC1)S(=O)(=O)CCN1CCOCC1)CN1C(=O)COc2c1cc(Cl)c(c2)Cl
InChI InChI=1S/C25H35Cl2N5O6S/c26-20-13-22-23(14-21(20)27)38-18-25(34)32(22)17-24(33)31-6-5-30(16-19(31)15-29-3-1-2-4-29)39(35,36)12-9-28-7-10-37-11-8-28/h13-14,19H,1-12,15-18H2/t19-/m0/s1
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Molecular structure representations generated using Open Babel