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PM-81I

CAT: 0931-T74646-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74646-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1637532-83-2
Target
Others, STAT
Related Pathways
Stem Cells, Others, JAK/STAT signaling
Bioactivity
PM-81I, a potent STAT6 inhibitor targeting the SH2 structural domain, effectively reduces STAT6 phosphorylation levels. It is applicable in the research of allergic lung disease, allergic rhinitis, chronic obstructive pulmonary disease, or cancer [1].
Smiles
C\C(=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1)C(C)(C)C)c1ccc(cc1)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
Molecular Formula
C43H58F2N3O10P
Molecular Weight
845.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 165412594
CAS Number1637532-83-2
PubChem CID165412594
IUPAC Name[[[4-[(E)-4-[[(2S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
Molecular FormulaC43H58F2N3O10P
Molecular Weight845.9
XLogP7.7
Topological Polar Surface Area158
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Heavy Atom Count59
Formal Charge0
Complexity1570
SMILES
C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N2CCC3=CC=CC=C3C2)C(C)(C)C)/C4=CC=C(C=C4)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C43H58F2N3O10P/c1-28(29-17-19-32(20-18-29)43(44,45)59(54,57-26-55-38(52)41(5,6)7)58-27-56-39(53)42(8,9)10)24-34(49)46-35(40(2,3)4)37(51)48-22-13-16-33(48)36(50)47-23-21-30-14-11-12-15-31(30)25-47/h11-12,14-15,17-20,24,33,35H,13,16,21-23,25-27H2,1-10H3,(H,46,49)/b28-24+/t33-,35+/m0/s1
InChIKey
RWUNEWNLTKQICG-KDRQYZKKSA-N
Chemical Structure
2D Structure
2D structure of CID 165412594
CAS: 1637532-83-2
CID: 165412594
Formula: C43H58F2N3O10P
MW: 845.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight845.9
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Exact Mass845.38278838
Monoisotopic Mass845.38278838
Topological Polar Surface Area158 Ų
Heavy Atom Count59
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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