GLASDEGIB

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Synonyms
Status
Molecule Category Free-form
ATC L01XJ03
UNII K673DMO5H9

Structure

InChI Key SFNSLLSYNZWZQG-VQIMIIECSA-N
Smiles 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

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
- 5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 5 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 145428
ChEMBL CHEMBL2043437
DrugBank DB11978
DrugCentral 5304
FDA SRS K673DMO5H9
Guide to Pharmacology 8201
PubChem 25166913
SureChEMBL SCHEMBL2068480
ZINC ZINC000068251434
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