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
1. Poplawski SE, Lai JH, Li Y, Jin Z, Liu Y, Wu W, Wu Y, Zhou Y, Sudmeier JL, Sanford DG et al.. (2013)
Identification of selective and potent inhibitors of fibroblast activation protein and prolyl oligopeptidase.
J Med Chem, 56 (9): 3467-77. [PMID:23594271]