NDT9513727   Click here for help

GtoPdb Ligand ID: 9746

Synonyms: NDT 9513727 | NDT-9513727
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NDT9513727 is a non-peptide inverse agonist of C5aR1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 57.98
Molecular weight 573.26
XLogP 8.26
No. Lipinski's rules broken 2
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Canonical SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
Isomeric SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
InChI InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
C5a1 receptor Hs Agonist Inverse agonist 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.16x10-8 M) [1]