PATIDEGIB

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Synonyms
Status
Molecule Category Free-form
UNII JT96FPU35X
EPA CompTox DTXSID40146032

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

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
- 1.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.4 - - -
Mus musculus
7 - - - -

Target Conservation

Protein: Smoothened homolog
Description: Smoothened homolog
Organism : Homo sapiens
Q99835 ENSG00000128602

Cross References

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