Structure

InChI Key HZLFFNCLTRVYJG-WWGOJCOQSA-N
Smiles CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H48N2O3S
Molecular Weight 504.78
AlogP 5.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 67.43
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 35.0

Bioactivity

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST PubMed Wikipedia
Protein: Smoothened homolog

Description: Smoothened homolog

Organism : Homo sapiens

Q99835 ENSG00000128602
Assay Description Organism Bioactivity Reference
Inhibition of HedgeHog pathway in mouse C3H10T1/2 cells assessed as inhibition of 20-(S)-hydroxysterol/22-(S)-hydroxysterol-induced osteoblastic differentiation after 72 hrs by Gli-luc reporter assay Mus musculus 7.0 nM
Inhibition of human recombinant SMO expressed in mouse C3H10T1/2 cells assessed as inhibition of association of BODIPY-cyclopamine Homo sapiens 1.4 nM

Cross References

Resources Reference
ChEMBL CHEMBL538867
DrugBank DB12655
FDA SRS JT96FPU35X
Guide to Pharmacology 8198
PubChem 25027363
SureChEMBL SCHEMBL421999
ZINC ZINC000043197072