ARI-3099   Click here for help

GtoPdb Ligand ID: 8563

Synonyms: compound 226 [PMID: 24997602] | compound 6 [PMID: 23594271] | Py(D)AlaboroPro
Compound class: Synthetic organic
Comment: ARI-3099 is reported as an inhibitor of fibroblast activation protein, alpha (FAP) [2]. FAP is being investigated as a novel anti-cancer drug target, given the role of the enzyme in tumour invasion and metastasis. Bachovchin et al. (2014) report inhibition of acylaminoacyl-peptide hydrolase (APEH) by this compound [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 6
Topological polar surface area 102.76
Molecular weight 291.14
XLogP -0.48
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OB(C1CCCN1C(=O)C(NC(=O)c1ccncc1)C)O
Isomeric SMILES OB([C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccncc1)C)O
InChI InChI=1S/C13H18BN3O4/c1-9(16-12(18)10-4-6-15-7-5-10)13(19)17-8-2-3-11(17)14(20)21/h4-7,9,11,20-21H,2-3,8H2,1H3,(H,16,18)/t9-,11+/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel