Trade Names: | |
Synonyms: | |
Status: | Approved (2012) |
Entry Type: | Small molecule |
Molecule Category: | UNKNOWN |
ATC: | L01XJ01 |
UNII: | 25X868M3DS |
InChI Key | BPQMGSKTAYIVFO-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C19H14Cl2N2O3S |
Molecular Weight | 421.31 |
AlogP | 4.71 |
Hydrogen Bond Acceptor | 4.0 |
Hydrogen Bond Donor | 1.0 |
Number of Rotational Bond | 4.0 |
Polar Surface Area | 76.13 |
Molecular species | NEUTRAL |
Aromatic Rings | 3.0 |
Heavy Atoms | 27.0 |
Action | Mechanism of Action | Reference |
---|---|---|
INHIBITOR | Smoothened homolog inhibitor | FDA |
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)
|
0-5 | 0-74 | 98 | 12-16 | 97-100 | |
Secreted protein
|
- | - | 5500-6000 | - | - | |
Unclassified protein
|
- | 3-17 | - | - | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Neoplasms | 4 | D009369 | ClinicalTrials |
Neoplasms | 4 | D009369 | ClinicalTrials |
Carcinoma, Basal Cell | 4 | D002280 | ClinicalTrials |
Carcinoma, Basal Cell | 4 | D002280 | ClinicalTrials |
Breast Neoplasms | 2 | D001943 | ClinicalTrials |
Meningioma | 2 | D008579 | ClinicalTrials |
Gliosarcoma | 2 | D018316 | ClinicalTrials |
Leukemia, Myeloid, Acute | 2 | D015470 | ClinicalTrials |
Graft vs Host Disease | 2 | D006086 | ClinicalTrials |
Medulloblastoma | 2 | D008527 | ClinicalTrials |
Idiopathic Pulmonary Fibrosis | 2 | D054990 | ClinicalTrials |
Glioma | 2 | D005910 | ClinicalTrials |
Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
Stomach Neoplasms | 2 | D013274 | ClinicalTrials |
Basal Cell Nevus Syndrome | 2 | D001478 | ClinicalTrials |
Breast Neoplasms | 2 | D001943 | ClinicalTrials |
Ovarian Neoplasms | 2 | D010051 | ClinicalTrials |
Small Cell Lung Carcinoma | 2 | D055752 | ClinicalTrials |
Carcinoma, Pancreatic Ductal | 2 | D021441 | ClinicalTrials |
Prostatic Neoplasms | 1 | D011471 | ClinicalTrials |
Primary Myelofibrosis | 1 | D055728 | ClinicalTrials |
Glioblastoma | 1 | D005909 | ClinicalTrials |
Multiple Myeloma | 1 | D009101 | ClinicalTrials |
Prostatic Neoplasms, Castration-Resistant | 0 | D064129 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 879085-55-9 |
ChEBI | 66903 |
ChEMBL | CHEMBL473417 |
DrugBank | DB08828 |
DrugCentral | 4227 |
EPA CompTox | DTXSID40236689 |
FDA SRS | 25X868M3DS |
Guide to Pharmacology | 6975 |
KEGG | D09992 |
PDB | VIS |
PubChem | 24776445 |
SureChEMBL | SCHEMBL302587 |
ZINC | ZINC000040899447 |