AG-17724   Click here for help

GtoPdb Ligand ID: 11400

Synonyms: AG17724 | compound 7 [PMID: 25091930]
PDB Ligand
Compound class: Synthetic organic
Comment: AG-17724 is an experimental inhibitor of the catalytic activity of PPIase PIN1 (peptidylprolyl cis/trans isomerase, NIMA-interacting 1) in biochemical assay [1]. It has limited solubility and little activity in cellular assays. Compound 20 [PMID: 25091930] from the same study has improved solubility, retains inhibition potency and is active in a cell-based proliferation assay.
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 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 95.08
Molecular weight 377.12
XLogP 3.51
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1ccc2c(c1)nc([nH]2)C[C@H](C(=O)O)NC(=O)c1ccc2c(c1)cccc2
Isomeric SMILES Fc1ccc2c(c1)nc([nH]2)C[C@H](C(=O)O)NC(=O)c1ccc2c(c1)cccc2
InChI InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
Synonyms Click here for help
AG17724 | compound 7 [PMID: 25091930]
Database Links Click here for help
BindingDB Ligand 50056214
CAS Registry No. 884033-66-3 (source: PubChem)
ChEMBL Ligand CHEMBL3322219
GtoPdb PubChem SID 440816769
PubChem CID 11675244
RCSB PDB Ligand 39X
Search Google for chemical match using the InChIKey NKMPZFCFXCJBEY-GOSISDBHSA-N
Search Google for chemicals with the same backbone NKMPZFCFXCJBEY
UniChem Compound Search for chemical match using the InChIKey NKMPZFCFXCJBEY-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey NKMPZFCFXCJBEY-GOSISDBHSA-N