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E3 ligase Ligand 21

CAT: 0804-HY-144980Size: 1 EachDry Ice: NoHazardous: No
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Description
E3 ligase Ligand 21 (compound 2) is a cereblon binder for the degradation of Ikaros or Aiolos by the ubiquitin proteasome pathway[1].
CAS Number
2504233-73-0
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/e3-ligase-ligand-21.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC=CC3=C2C(N1C4C(NC(CC4)=O)=O)=CC=C3CC5=CN(C6CCN(CC7(CCC7)C)CC6)N=C5
Molecular Formula
C31H35N5O3
Molecular Weight
525.64
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Gesine Kerstin VEITS, et al. Cereblon binders for the degradation of ikaros. WO2019191112A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

E3 ligase Ligand 21
CAS Number2504233-73-0
PubChem CID155194527
IUPAC Name3-[6-[[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
Molecular FormulaC31H35N5O3
Molecular Weight525.6
XLogP3.9
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity975
SMILES
CC1(CCC1)CN2CCC(CC2)N3C=C(C=N3)CC4=C5C=CC=C6C5=C(C=C4)N(C6=O)C7CCC(=O)NC7=O
InChI
InChI=1S/C31H35N5O3/c1-31(12-3-13-31)19-34-14-10-22(11-15-34)35-18-20(17-32-35)16-21-6-7-25-28-23(21)4-2-5-24(28)30(39)36(25)26-8-9-27(37)33-29(26)38/h2,4-7,17-18,22,26H,3,8-16,19H2,1H3,(H,33,37,38)
InChIKey
UULPWNXBVJTECU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E3 ligase Ligand 21
CAS: 2504233-73-0
CID: 155194527
Formula: C31H35N5O3
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass525.27399000
Monoisotopic Mass525.27399000
Topological Polar Surface Area87.5 Ų
Heavy Atom Count39
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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