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Chemical structure of Tocrifluor T1117

GC12978

Tocrifluor T1117

Also known as 5-[4-[4-[3-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]propyl]phenyl]phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

Tocrifluor T1117 (T1117), a fluorescent form of the cannabinoid CB1 receptor antagonist AM251, is a selective fluorescent GPR55 ligand

ChemicalCAS1186195-59-4MW974.97FormulaC56H53Cl2N7O5
CAS number
1186195-59-4
Molecular weight
974.97
Formula
C56H53Cl2N7O5
Solubility
＜9·75mg/ml in DMSO
InChIKey
RNAPRXIZPJDYPH-UHFFFAOYSA-N
Catalogue number
GC12978
Brand
GLPBIO
Computed properties PubChem CID 57369426 · XLogP 11.5 · TPSA 121 Ų · H-bond donors 2
XLogP
11.5
TPSA
121 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
12
Heavy atoms
70

SMILES CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5=CC=C(C=C5)CCCNC(=O)C6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)N(C)C)OC1=C8C=CC(=C1)N(C)C)OC7=O

Computed descriptors from PubChem (CID 57369426), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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