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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key MXZNUGFCDVAXLG-CHWSQXEVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S)-1-[(2R)-3-methyl-2-(pyridin-4-ylformamido)butanoyl]pyrrolidin-2-yl]boronic acid
Synonyms Click here for help
compound 22 [PMID: 23594271]
Database Links Click here for help
GtoPdb PubChem SID 252166765
PubChem CID 91827371
Search Google for chemical match using the InChIKey MXZNUGFCDVAXLG-CHWSQXEVSA-N
Search Google for chemicals with the same backbone MXZNUGFCDVAXLG
Search UniChem for chemical match using the InChIKey MXZNUGFCDVAXLG-CHWSQXEVSA-N
Search UniChem for chemicals with the same backbone MXZNUGFCDVAXLG