taladegib   Click here for help

GtoPdb Ligand ID: 10333

Synonyms: LY-2940680 | LY2940680
PDB Ligand
Compound class: Synthetic organic
Comment: Taladegib (LY2940680) is an orally active SMO antagonist that was developed as an antitumour agent by Eli Lilly [2].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
International Nonproprietary Names Click here for help
INN number INN
9826 taladegib
Synonyms Click here for help
LY-2940680 | LY2940680
Database Links Click here for help
CAS Registry No. 1258861-20-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL2142592
GtoPdb PubChem SID 381745014
PubChem CID 49848070
RCSB PDB Ligand 1KS
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