SI-109

CAT: 0013-GTR19227624-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19227624-01Size:1 mg

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

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Description

SI-109 is a high-affinity, small-molecule inhibitor targeting the STAT3 SH2 domain with a Ki of 9 nM. It has demonstrated antitumor efficacy in both cellular assays and in vivo models, making it a valuable chemical probe for oncology research and investigating STAT3-driven signaling pathways.

CAS Number

2429877-30-3

Field of Research

Pharmacology & Drug Discovery, Signal Transduction, Stem Cell & Developmental Biology

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

Storage Conditions

-20°C

Notes

For research use only.

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

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SI-109

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