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CRBN ligand-591

CAT: 0804-HY-W952876Size: 1 EachDry Ice: NoHazardous: No
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Description
CRBN ligand-591 is an E3 ubiquitin ligase cereblon (CRBN) ligand used to recruit the cereblon protein. CRBN ligand-591 can be linked to a target protein ligand via a linker to form a PROTAC.
CAS Number
2925078-04-0
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
O=C(O)C1=CC=C(C=2C=NN=CC12)N3C(=O)NC(=O)CC3
Molecular Formula
C13H10N4O4
Molecular Weight
286.25
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

8-(2,4-Dioxo-1,3-diazinan-1-yl)phthalazine-5-carboxylic acid
CAS Number2925078-04-0
PubChem CID169548742
IUPAC Name8-(2,4-dioxo-1,3-diazinan-1-yl)phthalazine-5-carboxylic acid
Molecular FormulaC13H10N4O4
Molecular Weight286.24
XLogP-0.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity469
SMILES
C1CN(C(=O)NC1=O)C2=C3C=NN=CC3=C(C=C2)C(=O)O
InChI
InChI=1S/C13H10N4O4/c18-11-3-4-17(13(21)16-11)10-2-1-7(12(19)20)8-5-14-15-6-9(8)10/h1-2,5-6H,3-4H2,(H,19,20)(H,16,18,21)
InChIKey
VWFPXDKNGTWIDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-(2,4-Dioxo-1,3-diazinan-1-yl)phthalazine-5-carboxylic acid
CAS: 2925078-04-0
CID: 169548742
Formula: C13H10N4O4
MW: 286.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.24
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass286.07020481
Monoisotopic Mass286.07020481
Topological Polar Surface Area112 Ų
Heavy Atom Count21
Formal Charge0
Complexity469
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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