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
SMILES / InChI / InChIKey
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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
InChI Key CRLKYMWQHWKXAE-FDDCHVKYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
Synonyms Click here for help
compound 2 [PMID: 32669442]
Database Links Click here for help
GtoPdb PubChem SID 440816772
PubChem CID 146675152
RCSB PDB Ligand JHC
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