GLASDEGIB

Search structure
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01XJ03
UNII: K673DMO5H9

Structure
InChI Key SFNSLLSYNZWZQG-VQIMIIECSA-N
Smile CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChI
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N6O
Molecular Weight 374.45
AlogP 3.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 96.84
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Smoothened homolog antagonist Other
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)
- 5 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Graft vs Host Disease 1 D006086 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1095173-27-5
ChEBI 145428
ChEMBL CHEMBL2043437
DrugBank DB11978
DrugCentral 5304
FDA SRS K673DMO5H9
Guide to Pharmacology 8201
PubChem 25166913
SureChEMBL SCHEMBL2068480
ZINC ZINC000068251434
CONTENTS