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HLE-IN-1

CAT: 0804-HY-138570Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-138570Size:1 Each
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Description
HLE-IN-1 (Compound 4) is a human leukocyte elastase HLE inhibitor (Ki=1.8 nM) . HLE-IN-1 is used in emphysema and inflammamry pulmonary research[1].
CAS Number
13947-21-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Elastase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hle-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C2C=CC=C1)N(CCl)S2(=O)=O
Molecular Formula
C8H6ClNO3S
Molecular Weight
231.66
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362-P403+P233-P405-P501
References & Citations
[1]Hlasta, et al. A benzisothiazolone class of potent, selective mechanism-based inhibitors of human leukocyte elastase. Bioorganic & Medicinal Chemistry Letters, 4 (15), 1801–1806.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CAS Number13947-21-2
PubChem CID2302435
IUPAC Name2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66
XLogP1.3
Topological Polar Surface Area62.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity348
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCl
InChI
InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
InChIKey
RFAHYFCQZDZXLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CAS: 13947-21-2
CID: 2302435
Formula: C8H6ClNO3S
MW: 231.66
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.66
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass230.9756919
Monoisotopic Mass230.9756919
Topological Polar Surface Area62.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity348
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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