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RWJ-58643 (hydrochloride)

CAT: 0804-HY-19472ASize: 1 EachDry Ice: NoHazardous: No
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Description
RWJ-58643 hydrochloride is a β-trypsin inhibitor that inhibits allergic inflammation. RWJ-58643 hydrochloride (100 mg) significantly reduces nasal allergy symptoms, eosinophil infiltration, and IL-5 levels at low doses. RWJ-58643 hydrochloride causes late eosinophilia and elevated IL-5 levels at high doses (300 mg and 600 mg) . RWJ-58643 hydrochloride modulates allergic reactions by inhibiting the release of β-trypsin from mast cells.
CAS Number
287182-52-9
UNSPSC
12352005
Target
Ser/Thr Protease
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Smiles
O=C([C@H]1N(C[C@@H](C1)O)C(C)=O)NC(CCCNC(N)=N)C(C2=NC3=CC=CC=C3S2)=O.Cl
Molecular Formula
C20H27ClN6O4S
Molecular Weight
482.98
References & Citations
[1]Erin EM, et al. Effects of a reversible beta-tryptase and trypsin inhibitor (RWJ-58643) on nasal allergic responses. Clin Exp Allergy. 2006 Apr;36 (4) :458-64.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

RWJ-58643 (hydrochloride)
CAS Number287182-52-9
PubChem CID171360755
IUPAC Name(2S,4R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
Molecular FormulaC20H27ClN6O4S
Molecular Weight483.0
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity716
SMILES
CC(=O)N1C[C@@H](C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2)O.Cl
InChI
InChI=1S/C20H26N6O4S.ClH/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19;/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23);1H/t12-,14?,15+;/m1./s1
InChIKey
RJGFYDAIAYFTCT-BGYHIHCLSA-N
Chemical Structure
2D Structure
2D structure of RWJ-58643 (hydrochloride)
CAS: 287182-52-9
CID: 171360755
Formula: C20H27ClN6O4S
MW: 483.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass482.1503022
Monoisotopic Mass482.1503022
Topological Polar Surface Area192 Ų
Heavy Atom Count32
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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