DC591053   Click here for help

GtoPdb Ligand ID: 12505

PDB Ligand
Compound class: Synthetic organic
Comment: DC591053 is a small molecule RXFP4 agonist [1].
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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 9
Topological polar surface area 72.5
Molecular weight 493.6
XLogP 1.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC1=CC2=C(CCN([C@H]2CCC3=CNC4=C3C=C(C=C4)OC)C(=O)N5CCOCC5)C=C1OC
Isomeric SMILES C(C)OC1=C(C=C2CCN([C@H](C2=C1)CCC3=CNC4=CC=C(C=C34)OC)C(=O)N5CCOCC5)OC
InChI InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1
InChI Key LDKWYCXARVLWDX-VWLOTQADSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel