AJ2-30   Click here for help

GtoPdb Ligand ID: 13090

Synonyms: compound 4 [PMID: 38191941]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AJ2-30 is reported as a SLC15A4 inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 30.87
Molecular weight 354.45
XLogP 3.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1C2=C(C=CC=C2)C3=CC(=CC=C31)CNC4=NC5=C(C=CC=C5)N4C
Isomeric SMILES CCN1C2=C(C=CC=C2)C3=C1C=CC(CNC4=NC5=C(C=CC=C5)N4C)=C3
InChI InChI=1S/C23H22N4/c1-3-27-20-10-6-4-8-17(20)18-14-16(12-13-21(18)27)15-24-23-25-19-9-5-7-11-22(19)26(23)2/h4-14H,3,15H2,1-2H3,(H,24,25)
InChI Key QKZNLVHPKAXDOL-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel