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IMD-catechol

CAT: 0804-HY-139716Size: 1 EachDry Ice: NoHazardous: No
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Description
IMD-catechol is a novel imidazoquinolinone-NF-κB immunomodulator dimer that improves efficacy in a CT26 mouse colon carcinoma tumor model while eliciting minimal adjuvant toxicity.
CAS Number
2928463-39-0
UNSPSC
12352005
Target
NF-κB
Type
Reference compound
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/imd-catechol.html
Solubility
10 mM in DMSO
Smiles
NC1=NC(C=CC=C2)=C2C3=C1N=C(CCCC)N3CC4=CC=C(CNC(NCCC5=CC(O)=C(O)C=C5)=O)C=C4
Molecular Formula
C31H34N6O3
Molecular Weight
538.64
References & Citations
[1]Kimani FW, et al. Improving the Adjuvanticity of Small Molecule Immune Potentiators Using Covalently Linked NF-κB Modulators. ACS Med Chem Lett. 2021 Aug 26;12 (9) :1441-1448.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
NF-κB

Chemical Information

IMD-catechol
CAS Number2928463-39-0
PubChem CID163323742
IUPAC Name1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea
Molecular FormulaC31H34N6O3
Molecular Weight538.6
XLogP4.9
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity795
SMILES
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)CNC(=O)NCCC4=CC(=C(C=C4)O)O)C5=CC=CC=C5N=C2N
InChI
InChI=1S/C31H34N6O3/c1-2-3-8-27-36-28-29(23-6-4-5-7-24(23)35-30(28)32)37(27)19-22-11-9-21(10-12-22)18-34-31(40)33-16-15-20-13-14-25(38)26(39)17-20/h4-7,9-14,17,38-39H,2-3,8,15-16,18-19H2,1H3,(H2,32,35)(H2,33,34,40)
InChIKey
XIUYQOKKDQPUCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IMD-catechol
CAS: 2928463-39-0
CID: 163323742
Formula: C31H34N6O3
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP34.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass538.26923897
Monoisotopic Mass538.26923897
Topological Polar Surface Area138 Ų
Heavy Atom Count40
Formal Charge0
Complexity795
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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