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ML-345

CAT: 0931-T35802Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T35802Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1632125-79-1
Target
MMP
Related Pathways
Proteases/Proteasome
Bioactivity
ML-345 is a selective and potent IDE (insulin-degrading enzyme) inhibitor (IC50=188 nM) targeting the cysteine residue Cys819 in IDE, suitable for studying type 2 diabetes and Alzheimer's disease.
Smiles
O=C1C2=CC(F)=CC=C2SN1C3=CC(=CC=C3N4CCOCC4)S(=O)(=O)N5CCOCC5
Molecular Formula
C21H22FN3O5S2
Molecular Weight
479.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-fluoro-2-(2-morpholino-5-(morpholinosulfonyl)phenyl)benzo[d]isothiazol-3(2H)-one
CAS Number1632125-79-1
PubChem CID57390068
IUPAC Name5-fluoro-2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-1,2-benzothiazol-3-one
Molecular FormulaC21H22FN3O5S2
Molecular Weight479.5
XLogP1.6
Topological Polar Surface Area113
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity785
SMILES
C1COCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N4C(=O)C5=C(S4)C=CC(=C5)F
InChI
InChI=1S/C21H22FN3O5S2/c22-15-1-4-20-17(13-15)21(26)25(31-20)19-14-16(32(27,28)24-7-11-30-12-8-24)2-3-18(19)23-5-9-29-10-6-23/h1-4,13-14H,5-12H2
InChIKey
FVKOFZKSMMIUTL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-fluoro-2-(2-morpholino-5-(morpholinosulfonyl)phenyl)benzo[d]isothiazol-3(2H)-one
CAS: 1632125-79-1
CID: 57390068
Formula: C21H22FN3O5S2
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass479.09849132
Monoisotopic Mass479.09849132
Topological Polar Surface Area113 Ų
Heavy Atom Count32
Formal Charge0
Complexity785
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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