PATIDEGIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: JT96FPU35X

Structure
InChI Key HZLFFNCLTRVYJG-WWGOJCOQSA-N
Smile CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[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

Action Mechanism of Action Reference
ANTAGONIST Smoothened homolog 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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Basal Cell Nevus Syndrome 3 D001478 ClinicalTrials
Carcinoma, Basal Cell 2 D002280 ClinicalTrials
Chondrosarcoma 2 D002813 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1037210-93-7
ChEMBL CHEMBL538867
DrugBank DB12655
EPA CompTox DTXSID40146032
FDA SRS JT96FPU35X
Guide to Pharmacology 8198
PubChem 25027363
SureChEMBL SCHEMBL421999
ZINC ZINC000043197072
CONTENTS