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SNIPER (ABL) -024

CAT: 0931-T18688-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18688-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222355-77-1
Target
SNIPERs, Others, Bcr-Abl
Related Pathways
Cytoskeletal Signaling, PROTAC, Tyrosine Kinase/Adaptors, Others, Angiogenesis
Bioactivity
SNIPER (ABL) -024, a compound that conjugates GNF5 (ABL inhibitor) to an LCL161 derivative (IAP ligand) via a linker, effectively reduces BCR-ABL protein levels, achieving a half-maximal degradation concentration (DC50) of 5μM[1].
Smiles
C([C@@H](NC([C@@H](NC)C)=O)C1CCCCC1)(=O)N2[C@@](CCC2)(C3=NC(C(=O)C4=CC(OCCOCCOCCOCCNC(=O)C5=CC(=CC=C5)C=6C=C(NC7=CC=C(OC(F)(F)F)C=C7)N=CN6)=CC=C4)=CS3)[H]
Molecular Formula
C52H61F3N8O9S
Molecular Weight
1031.15
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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MBS3844060-01SNIPER (ABL)-024
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A19607-1SNIPER (ABL) -024 1mg
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