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SD-436

CAT: 0804-HY-169360-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-169360-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SD-436 is a highly selective and efficacious STAT3 PROTAC degrader (DC50: 0.5 μM), with IC50 of 19 nM (STAT3), 270 nM (STAT1), 360 nM (STAT4), >10 μM (STAT5) and >10 μM (STAT6). SD-436 promotes ubiquitination and degradation of STAT3, and induces tumor regression. SD-436 can be used for tumor research, such as leukemia and lymphoma (Pink: STAT3 ligand ; Blue: E3 ligase ligand (HY-43722) ; Black: linker (HY-147052).
CAS Number
2497585-50-7
UNSPSC
12352005
Target
PROTACs; STAT
Type
Reference compound
Related Pathways
JAK/STAT Signaling; PROTAC; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sd-436.html
Purity
98.27
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1[C@H](CN(CC[C@@H]2N1[C@@H](CC2)C(N[C@@H](CCC(N)=O)C(N[C@H](C(N3CCC(CC3)CCC#CC4=CC=CC5=C4CN(C5=O)C6CCC(NC6=O)=O)=O)CC7=CC=C(C(F)=C7)F)=O)=O)C(OC)=O)NC(C8=CC9=C(S8)C=CC(C(F)(P(O)(O)=O)F)=C9)=O
Molecular Formula
C58H62F4N9O14PS
Molecular Weight
1248.20
References & Citations
[1]Xu, et al. Discovery of SD-436: A Potent, Highly Selective and Efficacious STAT3 PROTAC Degrader Capable of Achieving Complete and Long-Lasting Tumor Regression. Journal of medicinal chemistry. 2024, 67 (22), 20495–20513.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon; STAT1; STAT3; STAT5; STAT6

Chemical Information

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CAS Number2497585-50-7
PubChem CID155144990
IUPAC Name[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
Molecular FormulaC58H62F4N9O14PS
Molecular Weight1248.2
XLogP3
Topological Polar Surface Area353
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Heavy Atom Count87
Formal Charge0
Complexity2780
SMILES
COC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)C3=CC4=C(S3)C=CC(=C4)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CC(=C(C=C5)F)F)C(=O)N6CCC(CC6)CCC#CC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O
InChI
InChI=1S/C58H62F4N9O14PS/c1-85-57(81)69-24-21-36-11-14-45(71(36)56(80)43(30-69)66-53(77)47-28-34-27-35(10-16-46(34)87-47)58(61,62)86(82,83)84)52(76)64-41(13-17-48(63)72)50(74)65-42(26-32-9-12-39(59)40(60)25-32)55(79)68-22-19-31(20-23-68)5-2-3-6-33-7-4-8-37-38(33)29-70(54(37)78)44-15-18-49(73)67-51(44)75/h4,7-10,12,16,25,27-28,31,36,41-45H,2,5,11,13-15,17-24,26,29-30H2,1H3,(H2,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,73,75)(H2,82,83,84)/t36-,41+,42+,43+,44?,45+/m1/s1
InChIKey
FLMMCKAIYLDKIN-PBKIRHPCSA-N
Chemical Structure
2D Structure
2D structure of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CAS: 2497585-50-7
CID: 155144990
Formula: C58H62F4N9O14PS
MW: 1248.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1248.2
XLogP33
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Exact Mass1247.38106851
Monoisotopic Mass1247.38106851
Topological Polar Surface Area353 Ų
Heavy Atom Count87
Formal Charge0
Complexity2780
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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