DC591053   Click here for help

GtoPdb Ligand ID: 12505

PDB Ligand
Compound class: Synthetic organic
Comment: DC591053 is a small molecule RXFP4 agonist [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
Database Links Click here for help
Specialist databases
GPCRdb Ligand DC591053
Other databases
GtoPdb PubChem SID 479821295
PubChem CID 166625060
RCSB PDB Ligand IYM
Search Google for chemical match using the InChIKey LDKWYCXARVLWDX-VWLOTQADSA-N
Search Google for chemicals with the same backbone LDKWYCXARVLWDX
UniChem Compound Search for chemical match using the InChIKey LDKWYCXARVLWDX-VWLOTQADSA-N
UniChem Connectivity Search for chemical match using the InChIKey LDKWYCXARVLWDX-VWLOTQADSA-N