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CRBN ligand-431

CAT: 0804-HY-W953708Size: 1 EachDry Ice: NoHazardous: No
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Description
CRBN ligand-431 is an E3 ubiquitin ligase cereblon (CRBN) ligand used to recruit the cereblon protein. CRBN ligand-431 can be linked to a target protein ligand via a linker to form a PROTAC.
CAS Number
2925097-96-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=CC1=CC=2C=CC(=CC2N1)N3C(=O)NC(=O)CC3
Molecular Formula
C13H11N3O3
Molecular Weight
257.25
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

6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indole-2-carbaldehyde
CAS Number2925097-96-5
PubChem CID169548483
IUPAC Name6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indole-2-carbaldehyde
Molecular FormulaC13H11N3O3
Molecular Weight257.24
XLogP0.5
Topological Polar Surface Area82.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity412
SMILES
C1CN(C(=O)NC1=O)C2=CC3=C(C=C2)C=C(N3)C=O
InChI
InChI=1S/C13H11N3O3/c17-7-9-5-8-1-2-10(6-11(8)14-9)16-4-3-12(18)15-13(16)19/h1-2,5-7,14H,3-4H2,(H,15,18,19)
InChIKey
JFIMMFHBHOFUGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indole-2-carbaldehyde
CAS: 2925097-96-5
CID: 169548483
Formula: C13H11N3O3
MW: 257.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.24
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass257.08004122
Monoisotopic Mass257.08004122
Topological Polar Surface Area82.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity412
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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