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Darbufelone mesylate

CAT: 0013-GTR19206099-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206099-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Darbufelone mesylate (CI-1004 mesylate) is a dual cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitor, selectively suppressing PGHS-2 (IC50 = 0.19 μM) over PGHS-1 (IC50 = 20 μM) and reducing PGF2α and LTB4 production. This small molecule is a useful research tool for investigating inflammatory pathways in both cellular and animal models of disease.
CAS Number
139340-56-0
Product Name Alternative
CI 1004 Mesylate, CI1004 Mesylate, CI-1004 Mesylate, CI-1004 mesylate, Darbufelone Mesylate, LTB4, PGF2α, Prostaglandin Receptor, ProstaglandinReceptor
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Purity
96.81% (May vary between batches)
Solubility
H2O:<0.1 mg/mL; DMSO:100 mg/mL (233.33 mM)
Smiles
CS (O) (=O) =O.CC (C) (C) c1cc (\C=C2/SC (N) =NC2=O) cc (c1O) C (C) (C) C
Molecular Formula
C19H28N2O5S2
Molecular Weight
428.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4(5H)-Thiazolone, 2-amino-5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-, (5Z)-, methanesulfonate (1:1)
CAS Number139340-56-0
PubChem CID6439420
IUPAC Name(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonic acid
Molecular FormulaC19H28N2O5S2
Molecular Weight428.6
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\2/C(=O)N=C(S2)N.CS(=O)(=O)O
InChI
InChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;
InChIKey
BAZGFSKJAVQJJI-CHHCPSLASA-N
Chemical Structure
2D Structure
2D structure of 4(5H)-Thiazolone, 2-amino-5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-, (5Z)-, methanesulfonate (1:1)
CAS: 139340-56-0
CID: 6439420
Formula: C19H28N2O5S2
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass428.14396435
Monoisotopic Mass428.14396435
Topological Polar Surface Area164 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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