Semapimod tetrahydrochloride

CAT: 0931-T35593-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T35593-01Size:1 mg

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CAS Number

164301-51-3

Target

MAPK, p38 MAPK, TLR, Interleukin, TNF

Related Pathways

Immunology/Inflammation, MAPK, Apoptosis

Purity

0.998

Bioactivity

Semapimod tetrahydrochloride (CPSI-2364 tetrahydrochloride) is a synthetic ornithine mitogen-activated protein kinase blocker and pro-inflammatory cytokine production inhibitor that interferes with macrophage and microglia function. Sematimod tetrahydrochloride inhibits TLR4 signaling, TNF-α, IL-1β, and IL-6, and is used in the study of Crohn's disease and other inflammatory conditions.

Smiles

Cl.Cl.Cl.Cl.C\C(=N/NC(N)=N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(cc(c2)C(\C)=N\NC(N)=N)C(\C)=N\NC(N)=N)cc(c1)C(\C)=N\NC(N)=N

Molecular Formula

C34H56Cl4N18O2

Molecular Weight

890.74

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Semapimod hydrochloride

CAS Number	164301-51-3
PubChem CID	9554199
IUPAC Name	N,N'-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;tetrahydrochloride
Molecular Formula	C34H56Cl4N18O2
Molecular Weight	890.7
Topological Polar Surface Area	365
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Heavy Atom Count	58
Formal Charge	0
Complexity	1290

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

CAS: 164301-51-3

CID: 9554199

Formula: C34H56Cl4N18O2

MW: 890.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	890.7
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Exact Mass	890.355824
Monoisotopic Mass	888.358774
Topological Polar Surface Area	365 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	5
Compound Is Canonicalized	Yes

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