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E 3040

CAT: 0013-GTR19209463-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209463-01Size:1 mg
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Description
E 3040 is a dual inhibitor targeting 5-lipoxygenase and thromboxane A2 synthetase, thereby modulating eicosanoid pathways. This small molecule exhibits anti-inflammatory properties and has been utilized in research models investigating inflammation, thrombosis, and related cardiovascular processes in both cellular and animal studies.
CAS Number
145096-30-6
Field of Research
Immunology & Inflammation, Metabolism Research, Pharmacology & Drug Discovery
Purity
98.09% (May vary between batches)
Smiles
OC=1C (=C2SC (=NC2=C (C1C) CC=3C=NC=CC3) NC) C
Molecular Formula
C16H17N3OS
Molecular Weight
299.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

E 3040

E3040 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of pyridines, an organic hydroxy compound, a member of benzothiazoles and a secondary amino compound.

CAS Number145096-30-6
PubChem CID443292
IUPAC Name5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
Molecular FormulaC16H17N3OS
Molecular Weight299.4
XLogP3.9
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity356
SMILES
CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
InChI
InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
InChIKey
IONAQTGMWFXHIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E 3040
CAS: 145096-30-6
CID: 443292
Formula: C16H17N3OS
MW: 299.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass299.10923335
Monoisotopic Mass299.10923335
Topological Polar Surface Area86.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity356
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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T70612-01E 3040
HY-156568-01SMD-3040
HY-156568B-01SMD-3040 (formate)
HY-156568ASMD-3040 (TFA)
MBS5822800SMD-3040 TFA
TYD-02728-01SMD-3040 intermediate-1
HY-400685-01SMD-3040 intermediate-2
A23973-10SMD-3040 formate 10mg
A23973-100SMD-3040 formate 100mg
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