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E3 ligase Ligand 25

CAT: 0931-T88194-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88194-01Size:10 mg
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CAS Number
2633633-39-1
Target
Ligand for E3 Ligase
Related Pathways
PROTAC
Bioactivity
E3 Ligase Ligand 25, a component of Compd 1, serves as a ligand for E3 ligase. It is utilized in the synthesis of the PROTAC SOS1 degrader.
Smiles
O=C(OC=1C(F)=C(F)C(F)=C(F)C1F)C2=CC=C(Cl)C(=C2)N3C(=O)NC(=O)CC3
Molecular Formula
C17H8ClF5N2O4
Molecular Weight
434.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

E3 ligase Ligand 25
CAS Number2633633-39-1
PubChem CID156178561
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoate
Molecular FormulaC17H8ClF5N2O4
Molecular Weight434.7
XLogP3.1
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity658
SMILES
C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)Cl
InChI
InChI=1S/C17H8ClF5N2O4/c18-7-2-1-6(5-8(7)25-4-3-9(26)24-17(25)28)16(27)29-15-13(22)11(20)10(19)12(21)14(15)23/h1-2,5H,3-4H2,(H,24,26,28)
InChIKey
ZOUXZDKKKNCUBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E3 ligase Ligand 25
CAS: 2633633-39-1
CID: 156178561
Formula: C17H8ClF5N2O4
MW: 434.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.7
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass434.0092752
Monoisotopic Mass434.0092752
Topological Polar Surface Area75.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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