SANT-2   

GtoPdb Ligand ID: 10331

Compound class: Synthetic organic
Comment: SANT-2 is a potent SMO antagonist and inhibitor of Hh pathway signalling [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 85.47
Molecular weight 479.16
XLogP 5.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(c(c1)c1nc2c([nH]1)cccc2)Cl
Isomeric SMILES CCOc1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(c(c1)c1nc2c([nH]1)cccc2)Cl
InChI InChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
InChI Key VQOJFGFKIVFMDH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Database Links
BindingDB Ligand 50249489
ChEMBL Ligand CHEMBL514344
GtoPdb PubChem SID 381745012
PubChem CID 1367095
Search Google for chemical match using the InChIKey VQOJFGFKIVFMDH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VQOJFGFKIVFMDH
Search UniChem for chemical match using the InChIKey VQOJFGFKIVFMDH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VQOJFGFKIVFMDH

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Tocris
SANT-2
Cat. No. 3617