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Thalidomide-azetidine-C-piperazine (TFA)

CAT: 0804-HY-W998327Size: 1 EachDry Ice: NoHazardous: No
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Description
Thalidomide-azetidine-C-piperazine (TFA) is an E3 ligase ligand-linker conjugate containing a CRBN-based ligand and linker, which can be used to synthesize PROTAC.
CAS Number
2682113-67-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
E3 Ligase Ligand-Linker Conjugates
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
O=C1NC(C(CC1)N2C(C3=CC=C(N4CC(CN5CCNCC5)C4)C=C3C2=O)=O)=O.O=C(C(F)(F)F)O
Molecular Formula
C23H26F3N5O6
Molecular Weight
525.48
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2,2,2-trifluoroacetaldehyde--2-(2,6-dioxopiperidin-3-yl)-5-(3-(piperazin-1-ylmethyl)azetidin-1-yl)isoindoline-1,3-dione (1/1) TFA
CAS Number2682113-67-1
PubChem CID166682059
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(piperazin-1-ylmethyl)azetidin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
Molecular FormulaC23H26F3N5O6
Molecular Weight525.5
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity829
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)CN5CCNCC5.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C21H25N5O4.C2HF3O2/c27-18-4-3-17(19(28)23-18)26-20(29)15-2-1-14(9-16(15)21(26)30)25-11-13(12-25)10-24-7-5-22-6-8-24;3-2(4,5)1(6)7/h1-2,9,13,17,22H,3-8,10-12H2,(H,23,27,28);(H,6,7)
InChIKey
VUYVCDAFGRPJQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2,2-trifluoroacetaldehyde--2-(2,6-dioxopiperidin-3-yl)-5-(3-(piperazin-1-ylmethyl)azetidin-1-yl)isoindoline-1,3-dione (1/1) TFA
CAS: 2682113-67-1
CID: 166682059
Formula: C23H26F3N5O6
MW: 525.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass525.18351805
Monoisotopic Mass525.18351805
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity829
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-W999497Thalidomide-azetidine-CH2-piperazine-C-COOH
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HY-176227Thalidomide-piperidine-azetidine-Br
HY-138783Thalidomide-Piperazine-Piperidine

Alternative Products

CatalogName
GTR19276962-01Thalidomide-azetidine-C-piperazine TFA
GTR19275362-01Thalidomide-5-piperazine-azetidine TFA
T18824-01Thalidomide-O-C6-NH2 TFA
MBS5771667Thalidomide-NH-C6-NH2 TFA
MBS5771666Thalidomide-NH-C4-NH2 TFA
MBS5771670Thalidomide-PEG2-C2-NH2 TFA
GTR19169208-01Thalidomide-NH-CH2-COOH TFA
GTR19276072-01Thalidomide-piperidin-O-piperidin TFA
GTR19261206-01Thalidomide-O-PEG4-amine TFA
PC109901-01Thalidomide-PEG2-C2-NH2 (TFA)

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