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SNIPER (ABL) -033

CAT: 0931-T18689-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18689-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222354-18-7
Target
SNIPERs, Others, Bcr-Abl
Related Pathways
Others, Angiogenesis, PROTAC, Cytoskeletal Signaling, Tyrosine Kinase/Adaptors
Bioactivity
SNIPER (ABL) -033, a compound that conjugates HG-7-85-01 (ABL inhibitor) to a LCL161 derivative (IAP ligand) via a linker, effectively reduces BCR-ABL protein levels, exhibiting a DC50 of 0.3 μM[1].
Smiles
C([C@@H](NC([C@@H](NC)C)=O)C1CCCCC1)(=O)N2[C@@](CCC2)(C3=NC(C(=O)C4=CC(OCCOCCOCCOCC(NC=5SC=6C(N5)=CC=C(N6)C7=CC(C(NC8=CC(C(F)(F)F)=C(CN9CCN(CC)CC9)C=C8)=O)=CC=C7)=O)=CC=C4)=CS3)[H]
Molecular Formula
C61H73F3N10O9S2
Molecular Weight
1211.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sniper(abl)-033
CAS Number2222354-18-7
PubChem CID138377569
IUPAC Name3-[2-[[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]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
Molecular FormulaC61H73F3N10O9S2
Molecular Weight1211.4
XLogP8.1
Topological Polar Surface Area275
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Heavy Atom Count85
Formal Charge0
Complexity2140
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)COCCOCCOCCOC6=CC=CC(=C6)C(=O)C7=CSC(=N7)[C@@H]8CCCN8C(=O)[C@H](C9CCCCC9)NC(=O)[C@H](C)NC)C(F)(F)F
InChI
InChI=1S/C61H73F3N10O9S2/c1-4-72-23-25-73(26-24-72)36-44-18-19-45(35-47(44)61(62,63)64)66-56(78)43-15-8-13-41(33-43)48-20-21-49-57(67-48)85-60(69-49)70-52(75)37-82-30-29-80-27-28-81-31-32-83-46-16-9-14-42(34-46)54(76)50-38-84-58(68-50)51-17-10-22-74(51)59(79)53(40-11-6-5-7-12-40)71-55(77)39(2)65-3/h8-9,13-16,18-21,33-35,38-40,51,53,65H,4-7,10-12,17,22-32,36-37H2,1-3H3,(H,66,78)(H,71,77)(H,69,70,75)/t39-,51-,53-/m0/s1
InChIKey
NJCPVTOZWPVLBE-XOIMNWENSA-N
Chemical Structure
2D Structure
2D structure of Sniper(abl)-033
CAS: 2222354-18-7
CID: 138377569
Formula: C61H73F3N10O9S2
MW: 1211.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1211.4
XLogP38.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Exact Mass1210.49555078
Monoisotopic Mass1210.49555078
Topological Polar Surface Area275 Ų
Heavy Atom Count85
Formal Charge0
Complexity2140
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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HY-111871SNIPER (ABL) -033
MBS3844050-01SNIPER (ABL)-033
MBS5771548SNIPER(ABL)-033
A19597-10SNIPER (ABL) -033 10mg
A19597-5SNIPER (ABL) -033 5mg
A19597-1SNIPER (ABL) -033 1mg
XND35461-01SNIPER (ABL) -058
XND35429-01SNIPER (ABL) -039
HY-111858SNIPER (ABL) -050
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