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ML355

CAT: 0804-HY-12341-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12341-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML355 is a potent and selective inhibitor of 12-Lipoxygenase (12-LOX) with an IC50 of 0.34 μM, shows excellent selectivity over related lipoxygenases and cyclooxygenases, and possesses favorable ADME properties.
CAS Number
1532593-30-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Lipoxygenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ML355.html
Purity
98.11
Solubility
DMSO : ≥ 42 mg/mL
Smiles
O=S(NC1=NC2=CC=CC=C2S1)(C3=CC=C(NCC4=CC=CC(OC)=C4O)C=C3)=O
Molecular Formula
C21H19N3O4S2
Molecular Weight
441.52
Precautions
H302, H315, H319, H335
References & Citations
[1]Luci DK, et al. Synthesis and structure-activity relationship studies of 4- ((2-hydroxy-3-methoxybenzyl) amino) benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase. J Med Chem. 2014 Jan 23;57 (2) :495-506.|[2]Zhang XJ, et al. An ALOX12-12-HETE-GPR31 signaling axis is a key mediator of hepatic ischemia-reperfusion injury. Nat Med. 2018 Jan;24 (1) :73-83.|[3]Adili R, et al. First Selective 12-LOX Inhibitor, ML355, Impairs Thrombus Formation and Vessel Occlusion In Vivo With Minimal Effects on Hemostasis. Arterioscler Thromb Vasc Biol. 2017 Oct;37 (10) :1828-1839.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
12-LOX

Chemical Information

Vlx-1005

ML355 is a sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis. It has a role as a platelet aggregation inhibitor and an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a monomethoxybenzene, a member of phenols, a sulfonamide, a member of benzothiazoles, a substituted aniline and a secondary amino compound. It is functionally related to a 2-aminobenzothiazole.

CAS Number1532593-30-8
PubChem CID70701426
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
Molecular FormulaC21H19N3O4S2
Molecular Weight441.5
XLogP4.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity651
SMILES
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
InChIKey
OWHBVKBNNRYMIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vlx-1005
CAS: 1532593-30-8
CID: 70701426
Formula: C21H19N3O4S2
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass441.08169844
Monoisotopic Mass441.08169844
Topological Polar Surface Area137 Ų
Heavy Atom Count30
Formal Charge0
Complexity651
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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