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Semapimod (tetrahydrochloride)

CAT: 0804-HY-15509A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15509A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Semapimod tetrahydrochloride (CNI-1493), an inhibitor of proinflammatory cytokine production, can inhibit TNF-α, IL-1β, and IL-6. Semapimod tetrahydrochloride inhibits TLR4 signaling (IC50≈0.3 μM) . Semapimod tetrahydrochloride inhibits p38 MAPK and nitric oxide production in macrophages. Semapimod tetrahydrochloride has potential in a variety of inflammatory and autoimmune disorders[1][2][3].
CAS Number
164301-51-3
Product Name Alternative
CNI-1493; CPSI-2364 (tetrahydrochloride)
UNSPSC
12352005
Hazard Statement
H302, H312, H315, H319, H332, H335
Target
Interleukin Related; p38 MAPK; TNF Receptor
Related Pathways
Apoptosis; Immunology/Inflammation; MAPK/ERK Pathway
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Purity
98.43
Solubility
H2O : 2.17 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NC1=CC(/C(C)=N/NC(N)=N)=CC(/C(C)=N/NC(N)=N)=C1)CCCCCCCCC(NC2=CC(/C(C)=N/NC(N)=N)=CC(/C(C)=N/NC(N)=N)=C2)=O.Cl.Cl.Cl.Cl
Molecular Formula
C34H56Cl4N18O2
Molecular Weight
890.74
Precautions
H302, H312, H315, H319, H332, H335
References & Citations
[1]Wehner S, Set al. Inhibition of p38 mitogen-activated protein kinase pathway as prophylaxis of postoperative ileus in mice. Gastroenterology. 2009;136 (2) :619‐629.|[2]Nishimatsu H, et al. Blockade of endogenous proinflammatory cytokines ameliorates endothelial dysfunction in obese Zucker rats. Hypertens Res. 2008;31 (4) :737‐743.|[3]Wang J, et al. Experimental Anti-Inflammatory Drug Semapimod Inhibits TLR Signaling by Targeting the TLR Chaperone gp96. J Immunol. 2016;196 (12) :5130‐5137.|[4]Miller IS, et al. Semapimod sensitizes glioblastoma tumors to ionizing radiation by targeting microglia. PLoS One. 2014 May 9;9 (5) :e95885.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
IL-1; IL-6; p38 MAPK; TNFRSF5/CD40

Chemical Information

Semapimod hydrochloride
CAS Number164301-51-3
PubChem CID9554199
IUPAC NameN,N'-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;tetrahydrochloride
Molecular FormulaC34H56Cl4N18O2
Molecular Weight890.7
Topological Polar Surface Area365
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count58
Formal Charge0
Complexity1290
SMILES
C/C(=N\N=C(N)N)/C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C.Cl.Cl.Cl.Cl
InChI
InChI=1S/C34H52N18O2.4ClH/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42;;;;/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52);4*1H/b45-19+,46-20+,47-21+,48-22+;;;;
InChIKey
MAHASPGBAIQZLY-RTQZJKMDSA-N
Chemical Structure
2D Structure
2D structure of Semapimod hydrochloride
CAS: 164301-51-3
CID: 9554199
Formula: C34H56Cl4N18O2
MW: 890.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight890.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass890.355824
Monoisotopic Mass888.358774
Topological Polar Surface Area365 Ų
Heavy Atom Count58
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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