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STAT3 HiBiT degrader 1

CAT: 0804-HY-169370Size: 1 EachDry Ice: NoHazardous: No
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Description
STAT3 HiBiT degrader 1 is a STAT3 HiBiT degrader with a DC50 of less than 0.05 μM in A549 cells[1].
CAS Number
2767166-30-1
UNSPSC
12352005
Target
STAT
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Stem Cell/Wnt
Field of Research
Cancer; Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/stat3-hibit-degrader-1.html
Smiles
FC(F)(P(O)(O)=O)C1=CC(C=C(C(N[C@H]2CN(C(OC)=O)CC[C@@H]3N([C@H](C(N[C@@H](CCC(N)=O)C(N[C@H](C(N4CCC(CCC#CC5=CC(N(C)C(N6C7C(NC(CC7)=O)=O)=O)=C6C=C5)CC4)=O)CC8=CC=C(F)C(F)=C8)=O)=O)CC3)C2=O)=O)S9)=C9C=C1
Molecular Formula
C58H63F4N10O14PS
Molecular Weight
1263.21
References & Citations
[1]Bin Yang, et al. Stat degraders and uses thereof. US. US20240293423A1. 2021.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
STAT3

Chemical Information

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-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 Number2767166-30-1
PubChem CID176419287
IUPAC Name[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-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 FormulaC58H63F4N10O14PS
Molecular Weight1263.2
XLogP3
Topological Polar Surface Area356
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Heavy Atom Count88
Formal Charge0
Complexity2820
SMILES
CN1C2=C(C=CC(=C2)C#CCCC3CCN(CC3)C(=O)[C@H](CC4=CC(=C(C=C4)F)F)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CC[C@H]6N5C(=O)[C@H](CN(CC6)C(=O)OC)NC(=O)C7=CC8=C(S7)C=CC(=C8)C(F)(F)P(=O)(O)O)N(C1=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C58H63F4N10O14PS/c1-68-45-27-32(8-13-42(45)72(56(68)81)44-15-18-49(74)67-52(44)77)6-4-3-5-31-19-22-69(23-20-31)54(79)40(26-33-7-11-37(59)38(60)25-33)65-50(75)39(12-17-48(63)73)64-51(76)43-14-10-36-21-24-70(57(82)86-2)30-41(55(80)71(36)43)66-53(78)47-29-34-28-35(9-16-46(34)88-47)58(61,62)87(83,84)85/h7-9,11,13,16,25,27-29,31,36,39-41,43-44H,3,5,10,12,14-15,17-24,26,30H2,1-2H3,(H2,63,73)(H,64,76)(H,65,75)(H,66,78)(H,67,74,77)(H2,83,84,85)/t36-,39+,40+,41+,43+,44?/m1/s1
InChIKey
OBYZZGGANLEUHK-DFNWYBHTSA-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-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: 2767166-30-1
CID: 176419287
Formula: C58H63F4N10O14PS
MW: 1263.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1263.2
XLogP33
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Exact Mass1262.39196754
Monoisotopic Mass1262.39196754
Topological Polar Surface Area356 Ų
Heavy Atom Count88
Formal Charge0
Complexity2820
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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