KGP94   

GtoPdb Ligand ID: 6533

Compound class: Synthetic organic
Comment: CATL inhibitor. The Z stereoisoform is represented by CID 25234575.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 102.73
Molecular weight 348.99
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=S)NN=C(c1cccc(c1)Br)c1cccc(c1)O
Isomeric SMILES NC(=S)N/N=C(/c1cccc(c1)Br)\c1cccc(c1)O
InChI InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13-
InChI Key ZDBKSZKTCPOBFR-LGMDPLHJSA-N
References
1. Kumar GD, Chavarria GE, Charlton-Sevcik AK, Yoo GK, Song J, Strecker TE, Siim BG, Chaplin DJ, Trawick ML, Pinney KG. (2010)
Functionalized benzophenone, thiophene, pyridine, and fluorene thiosemicarbazone derivatives as inhibitors of cathepsin L.
Bioorg. Med. Chem. Lett., 20 (22): 6610-5. [PMID:20933415]