AZ6102   Click here for help

GtoPdb Ligand ID: 11779

Synonyms: AZ-6102 | compound 25 [PMID: 25815142]
Compound class: Synthetic organic
Comment: AZ6102 is a small molecule inhibitor of the tankyrases TNKS1 and TNKS2 [1]. Blocking tankyrase activity inhibits the Wnt signalling pathway via increased stabilisation of axin. AZ6102 was developed for potential anti-proliferative activity against certain cancers cells.
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 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 78.84
Molecular weight 428.23
XLogP 5.5
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES C[C@@H]1N[C@H](C)CN(C1)c1ncc(c(c1)C)c1ccc(cc1)c1[nH]c(=O)c2c(n1)n(C)cc2
Isomeric SMILES C[C@@H]1CN(C[C@@H](N1)C)c1ncc(c(c1)C)c1ccc(cc1)c1nc2c(ccn2C)c(=O)[nH]1
InChI InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
AZ-6102 | compound 25 [PMID: 25815142]
Database Links Click here for help
BindingDB Ligand 50232346
CAS Registry No. 1645286-75-4 (source: PubChem)
ChEMBL Ligand CHEMBL4101890
GtoPdb PubChem SID 458923814
PubChem CID 135905416
Search Google for chemical match using the InChIKey WCPTUQOMNJBIET-CALCHBBNSA-N
Search Google for chemicals with the same backbone WCPTUQOMNJBIET
UniChem Compound Search for chemical match using the InChIKey WCPTUQOMNJBIET-CALCHBBNSA-N
UniChem Connectivity Search for chemical match using the InChIKey WCPTUQOMNJBIET-CALCHBBNSA-N