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Thalidomide-NH-C4-NH2 (TFA)

CAT: 0804-HY-130814Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-130814Size:1 Each
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Description
Thalidomide-NH-C4-NH2 TFA (compound 29c) is an E3 ligase ligand-linker conjugate, and incorporates the Thalidomide based cereblon ligand and a linker. Thalidomide-NH-C4-NH2 TFA is used in PROTAC BRD2/BRD4 degrader-1. PROTAC BRD2/BRD4 degrader-1 is a potent and selective BET protein BRD4 and BRD2 degrader[1].
CAS Number
2093387-50-7
UNSPSC
12352005
Hazard Statement
H360
Target
Apoptosis; Autophagy; E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/thalidomide-nh-c4-nh2-tfa.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C(CC2)C(NC2=O)=O)C(C3=C1C=CC=C3NCCCCN)=O.O=C(O)C(F)(F)F
Molecular Formula
C19H21F3N4O6
Molecular Weight
458.39
Precautions
P280-P405-P501
References & Citations
[1]Jiang F, et al. Discovery of novel small molecule induced selective degradation of the bromodomain and extra-terminal (BET) bromodomain protein BRD4 and BRD2 with cellular potencies. Bioorg Med Chem. 2020 Jan 1;28 (1) :115181.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

4-((4-Aminobutyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione 2,2,2-trifluoroacetate
CAS Number2093387-50-7
PubChem CID146014469
IUPAC Name4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
Molecular FormulaC19H21F3N4O6
Molecular Weight458.4
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity662
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H20N4O4.C2HF3O2/c18-8-1-2-9-19-11-5-3-4-10-14(11)17(25)21(16(10)24)12-6-7-13(22)20-15(12)23;3-2(4,5)1(6)7/h3-5,12,19H,1-2,6-9,18H2,(H,20,22,23);(H,6,7)
InChIKey
UEWVCAGWITUEQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((4-Aminobutyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione 2,2,2-trifluoroacetate
CAS: 2093387-50-7
CID: 146014469
Formula: C19H21F3N4O6
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass458.14131889
Monoisotopic Mass458.14131889
Topological Polar Surface Area159 Ų
Heavy Atom Count32
Formal Charge0
Complexity662
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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