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Semapimod

CAT: 1410-M14201Size: 1 EachDry Ice: NoHazardous: No
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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, inhibits TLR4 signaling (IC50=0.3 uM) .
CAS Number
352513-83-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
744.914
Molecular Formula
C34H52N18O2
Notes
Research use only, not for human use.
Receptor
TLR

Chemical Information

Semapimod

Semapimod has been used in trials studying the treatment of Crohn Disease.

CAS Number352513-83-8
PubChem CID5745214
IUPAC NameN,N'-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide
Molecular FormulaC34H52N18O2
Molecular Weight744.9
XLogP-0.2
Topological Polar Surface Area365
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count54
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
InChI
InChI=1S/C34H52N18O2/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)/b45-19+,46-20+,47-21+,48-22+
InChIKey
PWDYHMBTPGXCSN-VCBMUGGBSA-N
Chemical Structure
2D Structure
2D structure of Semapimod
CAS: 352513-83-8
CID: 5745214
Formula: C34H52N18O2
MW: 744.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.9
XLogP3-0.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass744.45206297
Monoisotopic Mass744.45206297
Topological Polar Surface Area365 Ų
Heavy Atom Count54
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5820966Semapimod
T34610LSemapimod mesylate
PGA30151Semapimod tetrahydrochloride
202590Semapimod hydrochloride
HY-15509A-01Semapimod (tetrahydrochloride)
T34610Semapimod hydrochloride dihydrate

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