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Chemical structure of DT2216

GC39708

DT2216

Also known as (2S,4R)-1-[(2S)-2-[[7-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

DT2216 is a proteolysis targeting chimera (PROTAC), and targets Bcl-xL for degradation in T-cell lymphomas that depend on the overexpressed proteins of the Bcl-2 family, such as Bcl-2, Bcl-xL, and Mcl-1

ChemicalCAS2365172-42-3MW1542.36FormulaC77H96ClF3N10O10S4
CAS number
2365172-42-3
Molecular weight
1542.36
Formula
C77H96ClF3N10O10S4
Solubility
DMSO： 25 mg/mL (16·21 mM)
InChIKey
PXVFFBGSTYQHRO-REQIQPEASA-N
Catalogue number
GC39708
Brand
GLPBIO
Computed properties PubChem CID 139331475 · XLogP 12.8 · TPSA 321 Ų · H-bond donors 5
XLogP
12.8
TPSA
321 Ų
H-bond donors
5
H-bond acceptors
20
Rotatable bonds
29
Heavy atoms
105

SMILES CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCC(=O)N4CCN(CC4)CC[C@H](CSC5=CC=CC=C5)NC6=C(C=C(C=C6)S(=O)(=O)NC(=O)C7=CC=C(C=C7)N8CCN(CC8)CC9=C(CCC(C9)(C)C)C1=CC=C(C=C1)Cl)S(=O)(=O)C(F)(F)F)O

Computed descriptors from PubChem (CID 139331475), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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