JH112   Click here for help

GtoPdb Ligand ID: 11403

Synonyms: compound 2 [PMID: 32669442]
PDB Ligand
Compound class: Synthetic organic
Comment: JH112 is an orexin receptor antagonist [1]. It is 75-fold selective for OX1 over OX2.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 79.77
Molecular weight 492.2
XLogP 6.78
No. Lipinski's rules broken 1
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Canonical SMILES CC[C@@H]([C@H]1CN(CCCN1C(=O)c1cc(C)ccc1n1nccn1)c1oc2c(n1)cc(cc2)Cl)C
Isomeric SMILES CC[C@@H]([C@H]1CN(CCCN1C(=O)c1cc(C)ccc1n1nccn1)c1oc2c(n1)cc(cc2)Cl)C
InChI InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
OX1 receptor Hs Antagonist Antagonist 9.1 pKi - 1
pKi 9.1 (Ki 7.2x10-10 M) [1]
OX2 receptor Hs Antagonist Antagonist 7.3 pKi - 1
pKi 7.3 (Ki 5.4x10-8 M) [1]