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Thalidomide-NH-C4-NH2 TFA

CAT: 0931-T18808-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18808-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2093387-50-7
Target
Others, E3 Ligase Ligand-Linker Conjugate, Autophagy, Apoptosis
Related Pathways
Apoptosis, Others, Autophagy, PROTAC
Bioactivity
Thalidomide-NH-C4-NH2 TFA (compound 29c) is a conjugate composed of an E3 ligase ligand-linker that integrates a Thalidomide-based cereblon ligand and a linker moiety. This compound is used as a component in PROTAC BRD2/BRD4 degrader-1, a highly potent and selective degrader targeting BET proteins BRD4 and BRD2[1].
Smiles
O=C(O)C(F)(F)F.O=C1NC(=O)C(N2C(=O)C=3C=CC=C(NCCCCN)C3C2=O)CC1
Molecular Formula
C19H21F3N4O6
Molecular Weight
458.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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