SONIDEGIB

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01XJ02
UNII: 0RLU3VTK5M

Structure
InChI Key VZZJRYRQSPEMTK-CALCHBBNSA-N
Smile Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChI
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26F3N3O3
Molecular Weight 485.51
AlogP 5.82
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Primary Target
SMO
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
- - - 6 -
Unclassified protein
- 6 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Medulloblastoma 2 D008527 ClinicalTrials
Carcinoma, Basal Cell 2 D002280 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Carcinoma, Basal Cell 2 D002280 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Graft vs Host Disease 1 D006086 ClinicalTrials
Esophageal Neoplasms 1 D004938 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 956697-53-3
ChEBI 90863
ChEMBL CHEMBL2105737
DrugBank DB09143
DrugCentral 5008
FDA SRS 0RLU3VTK5M
Guide to Pharmacology 8199
PubChem 24775005
SureChEMBL SCHEMBL554455
ZINC ZINC000068202099
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