TALADEGIB

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Synonyms
Status
Molecule Category Free-form
UNII QY8BWX1LJ5
EPA CompTox DTXSID50154986

Structure

InChI Key SZBGQDXLNMELTB-UHFFFAOYSA-N
Smiles CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChI
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24F4N6O
Molecular Weight 512.51
AlogP 4.93
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 67.15
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
- 2.4-4.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.17-790 - - -
Mus musculus
- 2.26-43.5 - - 94.99

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2142592
DrugBank DB12550
FDA SRS QY8BWX1LJ5
Guide to Pharmacology 10333
PDB 1KS
PubChem 49848070
SureChEMBL SCHEMBL2128615
ZINC ZINC000068247898
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