PI1   Click here for help

GtoPdb Ligand ID: 5814

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 47.36
Molecular weight 423.17
XLogP 4.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(C(=O)CCC1(c2ccc(cc2)Cl)n2ccnc2c2c1c(OC)ccc2)CC
Isomeric SMILES CCN(C(=O)CCC1(c2ccc(cc2)Cl)n2ccnc2c2c1c(OC)ccc2)CC
InChI InChI=1S/C24H26ClN3O2/c1-4-27(5-2)21(29)13-14-24(17-9-11-18(25)12-10-17)22-19(7-6-8-20(22)30-3)23-26-15-16-28(23)24/h6-12,15-16H,4-5,13-14H2,1-3H3
InChI Key YBTRRYYNHWVJLG-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NPS receptor Hs Antagonist Antagonist 7.3 pIC50 - 1
pIC50 7.3 [1]