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
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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
Classification
Compound class Synthetic organic
IUPAC Name
N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
Synonyms
IPI 926 | IPI-926
Database Links
CAS Registry No. 1037210-93-7
ChEMBL Ligand CHEMBL538867
GtoPdb PubChem SID 249565878
PubChem CID 25027363
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Wikipedia Saridegib