TC114   Click here for help

GtoPdb Ligand ID: 9576

PDB Ligand
Compound class: Synthetic organic
Comment: TC114 is a probe that significantly stabilizes and locks the SMO into a single conformation.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 110.29
Molecular weight 539.19
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(C(=O)c1ccc(cc1C(F)(F)F)[N+](=O)[O-])C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C
Isomeric SMILES CN(C(=O)c1ccc(cc1C(F)(F)F)[N+](=O)[O-])C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C
InChI InChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3
InChI Key ZDEZQXNVPSUJHK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-methyl-N-{1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl}-4-nitro-2-(trifluoromethyl)benzamide
Database Links Click here for help
GtoPdb PubChem SID 336446962
PubChem CID 126970683
RCSB PDB Ligand 836
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