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ML355

CAT: 0607-B8014-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B8014-25Size:25 mg
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Description
12-LOX inhibitor
CAS Number
1532593-30-8
Product Name Alternative
N-(benzo[d]thiazol-2-yl)-4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide
Field of Research
Immunology Inflammation 5-Lipoxygenase
Purity
0.99
Form
A crystalline solid
Solubility
≥42.7 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
Smiles
O=S(NC1=NC2=CC=CC=C2S1)(C(C=C3)=CC=C3NCC4=CC=CC(OC)=C4O)=O
Molecular Formula
C21H19N3O4S2
Molecular Weight
441.52
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

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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