saridegib   

GtoPdb Ligand ID: 8198

Synonyms: IPI 926 | IPI-926
Compound class: Synthetic organic
Comment: Saridegib is an orally active inhibitor of the hedgehog signalling pathway, acting as an antagonist of the class frizzled GPCR, smoothened (SMO) [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 75.81
Molecular weight 504.34
XLogP 5.65
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC1CNC2C(C1)OC1(C2C)CCC2C(=C(C1)C)CC1C2CCC2C1(C)CCC(C2)NS(=O)(=O)C
Isomeric SMILES C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C(C1)C)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)NS(=O)(=O)C
InChI InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
InChI Key HZLFFNCLTRVYJG-WWGOJCOQSA-N
No information available.
Summary of Clinical Use
Saridegib has completed Phase II clinical trails as an antineoplastic agent, for cancers such as myelofibrosis, metastatic pancreatic cancer and metastatic/unresectable chondrosarcoma. Click here to view ClinicalTrials.gov's full listing of saridegib trials.