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Thalidomide-NH- (CH2) 2-NH2 TFA

CAT: 0931-T80646-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80646-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1957235-67-4
Target
E3 Ligase Ligand-Linker Conjugate, Others, Autophagy, Apoptosis
Related Pathways
Autophagy, PROTAC, Others, Apoptosis
Bioactivity
Thalidomide-NH- (CH2) 2-NH2 TFA, an alkyl-modified derivative of Thalidomide, functions as a Cereblon ligand to recruit CRBN proteins and serves as a crucial intermediate in the synthesis of CRBN-based PROTAC molecules targeting the SHP2 protein.
Smiles
NCCNC1=C2C(=O)N(C3C(=O)NC(=O)CC3)C(=O)C2=CC=C1.OC(=O)C(F)(F)F
Molecular Formula
C17H17F3N4O6
Molecular Weight
430.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(2-Aminoethylamino)-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione 2,2,2-trifluoroacetic acid
CAS Number1957235-67-4
PubChem CID49797499
IUPAC Name4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
Molecular FormulaC17H17F3N4O6
Molecular Weight430.3
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity633
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C15H16N4O4.C2HF3O2/c16-6-7-17-9-3-1-2-8-12(9)15(23)19(14(8)22)10-4-5-11(20)18-13(10)21;3-2(4,5)1(6)7/h1-3,10,17H,4-7,16H2,(H,18,20,21);(H,6,7)
InChIKey
OXSMNKJVQUZNEJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Aminoethylamino)-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione 2,2,2-trifluoroacetic acid
CAS: 1957235-67-4
CID: 49797499
Formula: C17H17F3N4O6
MW: 430.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass430.11001876
Monoisotopic Mass430.11001876
Topological Polar Surface Area159 Ų
Heavy Atom Count30
Formal Charge0
Complexity633
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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