JR14a   Click here for help

GtoPdb Ligand ID: 10595

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: JR14a is reported as an antagonist of the Complement C3a receptor (C3aR) [1]. It is orally active, and elicits anti-inflammatory effects in vitro and in vivo. It is a more potent antagonist than SB290157.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 156.54
Molecular weight 532.11
XLogP 2.6
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1sc(cc1C)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)NC(C(=O)O)CCCNC(=N)N
Isomeric SMILES O=C(c1sc(cc1C)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)N[C@H](C(=O)O)CCCNC(=N)N
InChI InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
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Molecular structure representations generated using Open Babel