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Apratastat

CAT: 0931-T14312-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T14312-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
287405-51-0
Target
MMP, TNF
Related Pathways
Proteases/Proteasome, Apoptosis
Bioactivity
Apratastat is an orally active, potent, and reversible dual inhibitor of tumor necrosis factor-α converting enzyme (TACE) and matrix metalloproteinases (MMPs) and it also can potently inhibit the release of TNF-α in vitro, ex vivo, and in vivo with IC50s of 144 ng/mL in vitro and 81.7 ng/mL ex vivo, respectively[1].
Smiles
CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCC#CCO)cc1
Molecular Formula
C17H22N2O6S2
Molecular Weight
414.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Apratastat

Apratastat is a sulfonamide.

CAS Number287405-51-0
PubChem CID11452716
IUPAC Name(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
Molecular FormulaC17H22N2O6S2
Molecular Weight414.5
XLogP0.3
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity683
SMILES
CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C
InChI
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKey
MAVDNGWEBZTACC-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Apratastat
CAS: 287405-51-0
CID: 11452716
Formula: C17H22N2O6S2
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass414.09192877
Monoisotopic Mass414.09192877
Topological Polar Surface Area150 Ų
Heavy Atom Count27
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MLA40551-01Apratastat
A13330-5Apratastat 5mg
A13330-10Apratastat 10mg
A13330-50Apratastat 50mg
A13330-1Apratastat 1mg
HY-119307RApratastat (Standard)

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