TC114

Ligand id: 9576

Name: TC114

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 110.29
Molecular weight 539.19
XLogP 5.92
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-methyl-N-{1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl}-4-nitro-2-(trifluoromethyl)benzamide
Database Links
PubChem CID 126970683
RCSB PDB Ligand 836
Search Google for chemical match using the InChIKey ZDEZQXNVPSUJHK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZDEZQXNVPSUJHK
Search UniChem for chemical match using the InChIKey ZDEZQXNVPSUJHK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZDEZQXNVPSUJHK
Comments
TC114 is a probe that significantly stabilizes and locks the SMO into a single conformation.