TAK-441

Ligand id: 8200

Name: TAK-441

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 121.18
Molecular weight 576.22
XLogP 3.49
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
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
Database Links
CAS Registry No. 1186231-83-3
ChEMBL Ligand CHEMBL2205230
PubChem CID 44187367
Search Google for chemical match using the InChIKey ZADWXQMNNVICKB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZADWXQMNNVICKB
Search UniChem for chemical match using the InChIKey ZADWXQMNNVICKB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZADWXQMNNVICKB
Comments
TAK-441 is an inhibitor of the hedgehog signalling pathway, acting as an antagonist of the class frizzled GPCR, smoothened (SMO) [1].