ARI-3531   Click here for help

GtoPdb Ligand ID: 8564

Synonyms: compound 22 [PMID: 23594271]
Compound class: Synthetic organic
Comment: ARI-3531 is reported to selectively inhibit prolyl endopeptidase (PREP) compared to fibroblast activation protein, alpha (FAP) [1]. The stereochemistry represented here matches that provided in the referenced article [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 102.76
Molecular weight 319.17
XLogP 0.17
No. Lipinski's rules broken 0
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Canonical SMILES OB(C1CCCN1C(=O)C(C(C)C)NC(=O)c1ccncc1)O
Isomeric SMILES OB([C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)c1ccncc1)O
InChI InChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
prolyl endopeptidase Primary target of this compound Hs Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.3x10-9 M) [1]