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MS143

CAT: 0013-GTR19221350Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221350Size:5 mg
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Description
MS143 is a potent and selective AKT degrader with a DC50 of 46 nM in PC3 cells. It induces targeted protein degradation via the ubiquitin-proteasome system, suppressing cancer cell proliferation in vitro. This molecule is a valuable chemical probe for studying AKT-dependent signaling pathways in oncology research.
CAS Number
2376137-41-4
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
Cc1ncsc1-c1ccc (CNC (=O) [C@@H]2C[C@@H] (O) CN2C (=O) [C@@H] (NC (=O) CCCCCCCCCCC (=O) N2CCN (CC[C@H] (NC (=O) C3 (N) CCN (CC3) c3ncnc4[nH]ccc34) c3ccc (Cl) cc3) CC2) C (C) (C) C) cc1
Molecular Formula
C59H81ClN12O6S
Molecular Weight
1121.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[12-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CAS Number2376137-41-4
PubChem CID155410582
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[12-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
Molecular FormulaC59H81ClN12O6S
Molecular Weight1121.9
XLogP7.6
Topological Polar Surface Area263
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Heavy Atom Count79
Formal Charge0
Complexity1960
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCC(=O)N4CCN(CC4)CC[C@@H](C5=CC=C(C=C5)Cl)NC(=O)C6(CCN(CC6)C7=NC=NC8=C7C=CN8)N)O
InChI
InChI=1S/C59H81ClN12O6S/c1-40-51(79-39-66-40)43-17-15-41(16-18-43)36-63-55(76)48-35-45(73)37-72(48)56(77)52(58(2,3)4)68-49(74)13-11-9-7-5-6-8-10-12-14-50(75)70-33-31-69(32-34-70)28-24-47(42-19-21-44(60)22-20-42)67-57(78)59(61)25-29-71(30-26-59)54-46-23-27-62-53(46)64-38-65-54/h15-23,27,38-39,45,47-48,52,73H,5-14,24-26,28-37,61H2,1-4H3,(H,63,76)(H,67,78)(H,68,74)(H,62,64,65)/t45-,47+,48+,52-/m1/s1
InChIKey
DESJGFOSPPNXOH-XUXNHVGISA-N
Chemical Structure
2D Structure
2D structure of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[12-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CAS: 2376137-41-4
CID: 155410582
Formula: C59H81ClN12O6S
MW: 1121.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1121.9
XLogP37.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Exact Mass1120.5811272
Monoisotopic Mass1120.5811272
Topological Polar Surface Area263 Ų
Heavy Atom Count79
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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