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IMD-catechol

CAT: 0931-T72927-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72927-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2928463-39-0
Target
NF-κB
Related Pathways
NF-κB
Bioactivity
IMD-catechol is an innovative dimer compound combining an imidazoquinolinone structure with NF-κB immunomodulatory activity, which enhances treatment outcomes in a CT26 mouse colon carcinoma model and demonstrates low adjuvant-related toxicity.
Smiles
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)CNC(=O)NCCC4=CC(=C(C=C4)O)O)C5=CC=CC=C5N=C2N
Molecular Formula
C31H34N6O3
Molecular Weight
538.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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