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Immuno modulator-1

CAT: 0013-GTR19230661-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230661-02Size:50 mg
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Description
Immuno modulator-1 (compound 22) is a potent suppressor of TNFα (IC50=4.7 nM) and IL-2 (IC50=26 nM) secretion in hPBMCs. It shows moderate hERG channel inhibition (20% at 3 μM) . This profile supports its research use in immunology and inflammation studies, both in cellular assays and animal models of autoimmune disease.
CAS Number
2757469-20-6
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
O (CC1=CC=C ([C@@H] (C) N2CCN (CC2) C3=C (F) C=C (C#N) C=N3) C=C1) C4=C5C (C (=O) N (C5) [C@@H]6C (=O) NC (=O) CC6) =CC=C4
Molecular Formula
C32H31FN6O4
Molecular Weight
582.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Immuno modulator-1
CAS Number2757469-20-6
PubChem CID166935203
IUPAC Name6-[4-[(1R)-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]ethyl]piperazin-1-yl]-5-fluoropyridine-3-carbonitrile
Molecular FormulaC32H31FN6O4
Molecular Weight582.6
XLogP2.6
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1080
SMILES
C[C@H](C1=CC=C(C=C1)COC2=CC=CC3=C2CN(C3=O)[C@H]4CCC(=O)NC4=O)N5CCN(CC5)C6=C(C=C(C=N6)C#N)F
InChI
InChI=1S/C32H31FN6O4/c1-20(37-11-13-38(14-12-37)30-26(33)15-22(16-34)17-35-30)23-7-5-21(6-8-23)19-43-28-4-2-3-24-25(28)18-39(32(24)42)27-9-10-29(40)36-31(27)41/h2-8,15,17,20,27H,9-14,18-19H2,1H3,(H,36,40,41)/t20-,27+/m1/s1
InChIKey
XRTHZYGRLVDMEO-HRFSGMKKSA-N
Chemical Structure
2D Structure
2D structure of Immuno modulator-1
CAS: 2757469-20-6
CID: 166935203
Formula: C32H31FN6O4
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass582.23908165
Monoisotopic Mass582.23908165
Topological Polar Surface Area119 Ų
Heavy Atom Count43
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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