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ST 2825

CAT: 0931-T16937-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T16937-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
894787-30-5
Target
Others, MyD88
Related Pathways
Others, Immunology/Inflammation
Bioactivity
ST 2825 is a specific MyD88 dimerization inhibitor that blocks IL-1β-mediated activation of NF-κB transcriptional activity.
Smiles
[H][C@@]12C[C@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N1[C@H](CCS2)C(N)=O
Molecular Formula
C27H28Cl2N4O5S
Molecular Weight
591.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide
CAS Number894787-30-5
PubChem CID24808138
IUPAC Name(4R,7R,8aR)-1'-[2-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]acetyl]-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-4-carboxamide
Molecular FormulaC27H28Cl2N4O5S
Molecular Weight591.5
XLogP3.4
Topological Polar Surface Area147
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity966
SMILES
C1C[C@]2(C[C@@H]3N(C2=O)[C@H](CCS3)C(=O)N)N(C1)C(=O)CC4=CC=C(C=C4)NC(=O)COC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)/t20-,24-,27-/m1/s1
InChIKey
HBLHLJXFIPCEMW-ZJSFPPFMSA-N
Chemical Structure
2D Structure
2D structure of (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide
CAS: 894787-30-5
CID: 24808138
Formula: C27H28Cl2N4O5S
MW: 591.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight591.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass590.1157466
Monoisotopic Mass590.1157466
Topological Polar Surface Area147 Ų
Heavy Atom Count39
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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