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Semapimod hydrochloride

CAT: 1410-M12498-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M12498-02Size:5 mg
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Description
Semapimod (CNI 1493; AXD-455) is a tetravalent guanylhydrazone that acts as a selective inhibitor of cytokine-inducible arginine transport and NO production.
CAS Number
164301-51-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
890.746
Molecular Formula
C34H56Cl4N18O2
Notes
Research use only, not for human use.
Receptor
TLR

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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