SI-109

CAT: 0931-T12905-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T12905-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2429877-30-3

Target

Ligands for Target Protein for PROTAC, STAT

Related Pathways

JAK/STAT signaling, Stem Cells, PROTAC

Bioactivity

SI-109 is a potent inhibitor of STAT3 SH2 domain (Ki=9 nM), and with antitumor activity.

Smiles

O=C([C@@H](NC([C@@H]1CC[C@H](CCN(C(C)=O)C[C@@H]2NC(C3=CC(C=C(C(F)(P(O)(O)=O)F)C=C4)=C4N3)=O)N1C2=O)=O)CCC(N)=O)NC(C5=CC=CC=C5)C6=CC=CC=C6

Molecular Formula

C40H44F2N7O9P

Molecular Weight

835.79

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

((2-(((5S,8S,10aR)-3-acetyl-8-(((S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl)carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl)carbamoyl)-1H-indol-5-yl)difluoromethyl)phosphonic acid

SI-109 is a potent, small-molecule inhibitor of the STAT3 SH2 domain.

CAS Number	2429877-30-3
PubChem CID	139600322
IUPAC Name	[[2-[[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
Molecular Formula	C40H44F2N7O9P
Molecular Weight	835.8
XLogP	1.3
Topological Polar Surface Area	244
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Heavy Atom Count	59
Formal Charge	0
Complexity	1610

SMILES

CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)C3=CC4=C(N3)C=CC(=C4)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1

InChIKey

HBICZHLVBCLHSV-VUCLUUCHSA-N

Chemical Structure

2D Structure

CAS: 2429877-30-3

CID: 139600322

Formula: C40H44F2N7O9P

MW: 835.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	835.8
XLogP3	1.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	835.29061933
Monoisotopic Mass	835.29061933
Topological Polar Surface Area	244 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

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T28773-01	SI-2
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T9589-01	SI-113
T207257-01	SI-W052
T13902-01	SSF-109
T12073-01	ML-109
T80643-01	BEBT-109
T27696-01	JTK-109
T1960-01	YL-109
T25449	GF 109

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Catalog	Name
MBS5767606	SI-109
GWB-MP955A	SI Antibody
HY-174066-01	SI-W052
466073-01	SI-2
MBS3617123-01	SI 60
BA8347-25	SI-113
T100-2.0	METAFECTENE® SI+
E-PP-0393-01	Α-Conotoxin SI

SI-109

Chemical Information

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