TAK-441   Click here for help

GtoPdb Ligand ID: 8200

Compound class: Synthetic organic
Comment: TAK-441 is an inhibitor of the hedgehog signalling pathway, acting as an antagonist of the class frizzled GPCR, smoothened (SMO) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 122.87
Molecular weight 576.22
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)N1CCC(CC1)NC(=O)c1c(OCC(F)(F)F)c2c(n1C)cc(n(c2=O)CC(=O)c1ccccc1)CC
Isomeric SMILES OCC(=O)N1CCC(CC1)NC(=O)c1c(OCC(F)(F)F)c2c(n1C)cc(n(c2=O)CC(=O)c1ccccc1)CC
InChI InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
InChI Key ZADWXQMNNVICKB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
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CAS Registry No. 1186231-83-3
ChEMBL Ligand CHEMBL2205230
GtoPdb PubChem SID 249565880
PubChem CID 44187367
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