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Thalidomide-5-piperazine-azetidine

CAT: 0804-HY-W998307Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W998307Size:1 Each
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Description
Thalidomide-5-piperazine-azetidine is an E3 ligase ligand-linker conjugate containing a CRBN-based ligand and linker, which can be used to synthesize PROTAC.
CAS Number
2680530-60-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
E3 Ligase Ligand-Linker Conjugates
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C1NC(=O)C(N2C(=O)C3=CC=C(C=C3C2=O)N4CCN(CC4)C5CNC5)CC1
Molecular Formula
C20H23N5O4
Molecular Weight
397.44
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

5-(4-(Azetidin-3-yl)piperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CAS Number2680530-60-1
PubChem CID163378029
IUPAC Name5-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC20H23N5O4
Molecular Weight397.4
XLogP-0.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity730
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)C5CNC5
InChI
InChI=1S/C20H23N5O4/c26-17-4-3-16(18(27)22-17)25-19(28)14-2-1-12(9-15(14)20(25)29)23-5-7-24(8-6-23)13-10-21-11-13/h1-2,9,13,16,21H,3-8,10-11H2,(H,22,26,27)
InChIKey
LGJOFYKTTKCVKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-(Azetidin-3-yl)piperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CAS: 2680530-60-1
CID: 163378029
Formula: C20H23N5O4
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass397.17500423
Monoisotopic Mass397.17500423
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19275241-01Thalidomide-5-piperazine-azetidine
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GTR19237779-01Thalidomide-5-piperazine
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GTR19275454-01Thalidomide-6-F-5-azetidine-COOH
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