taladegib   

GtoPdb Ligand ID: 10333

Synonyms: LY-2940680 | LY2940680
Compound class: Synthetic organic
Comment: Taladegib (LY2940680) is an orally active SMO antagonist that was developed as an antitumour agent by Eli Lilly [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 67.15
Molecular weight 512.19
XLogP 5.87
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C
Isomeric SMILES Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C
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
InChI Key SZBGQDXLNMELTB-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
SMO Hs Antagonist Antagonist 8.2 pIC50 - 2
pIC50 8.2 (IC50 6.3x10-9 M) [2]
Description: Gli-luc reporter assay.