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SNIPER (ABL) -024

CAT: 0804-HY-111861Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-111861Size:1 Each
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Description
SNIPER (ABL) -024, conjugating GNF5 (ABL inhibitor) to LCL161 derivative (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 5μM[1].
CAS Number
2222355-77-1
UNSPSC
12352005
Target
Bcr-Abl; SNIPERs
Type
Reference compound
Related Pathways
PROTAC; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sniper-abl-024.html
Solubility
10 mM in DMSO
Smiles
O=C(NCCOCCOCCOCCOC1=CC(C(C2=CSC([C@H]3N(C([C@H](C4CCCCC4)NC([C@H](C)NC)=O)=O)CCC3)=N2)=O)=CC=C1)C5=CC=CC(C6=NC=NC(NC7=CC=C(OC(F)(F)F)C=C7)=C6)=C5
Molecular Formula
C52H61F3N8O9S
Molecular Weight
1031.15
References & Citations
[1]Shibata N, et al. Development of protein degradation inducers of oncogenic BCR-ABL protein by conjugation of ABL kinase inhibitors and IAP ligands. Cancer Sci. 2017 Aug;108 (8) :1657-1666.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sniper(abl)-024
CAS Number2222355-77-1
PubChem CID138377566
IUPAC NameN-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
Molecular FormulaC52H61F3N8O9S
Molecular Weight1031.1
XLogP7.7
Topological Polar Surface Area233
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count26
Heavy Atom Count73
Formal Charge0
Complexity1700
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)OCCOCCOCCOCCNC(=O)C5=CC=CC(=C5)C6=CC(=NC=N6)NC7=CC=C(C=C7)OC(F)(F)F)NC
InChI
InChI=1S/C52H61F3N8O9S/c1-34(56-2)48(65)62-46(35-9-4-3-5-10-35)51(67)63-21-8-15-44(63)50-61-43(32-73-50)47(64)37-12-7-14-41(30-37)71-28-27-70-26-25-69-24-23-68-22-20-57-49(66)38-13-6-11-36(29-38)42-31-45(59-33-58-42)60-39-16-18-40(19-17-39)72-52(53,54)55/h6-7,11-14,16-19,29-35,44,46,56H,3-5,8-10,15,20-28H2,1-2H3,(H,57,66)(H,62,65)(H,58,59,60)/t34-,44-,46-/m0/s1
InChIKey
WDQUTOHXUGVTJQ-WUSNILEASA-N
Chemical Structure
2D Structure
2D structure of Sniper(abl)-024
CAS: 2222355-77-1
CID: 138377566
Formula: C52H61F3N8O9S
MW: 1031.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.1
XLogP37.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count26
Exact Mass1030.42343121
Monoisotopic Mass1030.42343121
Topological Polar Surface Area233 Ų
Heavy Atom Count73
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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