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Chemical structure of Desmorpholinyl Navitoclax-NH-Me

GC60759

Desmorpholinyl Navitoclax-NH-Me

Also known as 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(methylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

Desmorpholinyl Navitoclax-NH-Me is a Bcl-xL inhibitor· Desmorpholinyl Navitoclax-NH-Me and a CRBN ligand for the E3 ubiquitin ligase can be used in the synthesis of PROTAC BCL-XL degrader XZ739

ChemicalCAS2365172-82-1MW918.55FormulaC44H51ClF3N5O5S3
CAS number
2365172-82-1
Molecular weight
918.55
Formula
C44H51ClF3N5O5S3
Solubility
DMSO: 100 mg/mL (108·87 mM); Water: < 0·1 mg/mL (insoluble)
InChIKey
CNTHZPROCQHGOX-PGUFJCEWSA-N
Catalogue number
GC60759
Brand
GLPBIO
Computed properties PubChem CID 139331525 · XLogP 9.5 · TPSA 170 Ų · H-bond donors 3
XLogP
9.5
TPSA
170 Ų
H-bond donors
3
H-bond acceptors
13
Rotatable bonds
16
Heavy atoms
61

SMILES CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCNC)CSC5=CC=CC=C5)S(=O)(=O)C(F)(F)F)C6=CC=C(C=C6)Cl)C

Computed descriptors from PubChem (CID 139331525), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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