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MS4078

CAT: 0804-HY-112155-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112155-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MS4078 is an anaplastic lymphoma kinase (ALK) PROTAC (degrader) based on Cereblon ligand, with a Kd of 19 nM for binding affinity to ALK[1].
CAS Number
2229036-62-6
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Anaplastic lymphoma kinase (ALK) ; PROTACs
Type
Reference compound
Related Pathways
PROTAC; Protein Tyrosine Kinase/RTK
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/MS4078.html
Purity
99.72
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
CC(C)S(C1=C(NC2=NC(NC3=C(OC(C)C)C=C(C4CCN(CC(NCCNC5=C(C(N(C6C(NC(CC6)=O)=O)C7=O)=O)C7=CC=C5)=O)CC4)C(C)=C3)=NC=C2Cl)C=CC=C1)(=O)=O
Molecular Formula
C45H52ClN9O8S
Molecular Weight
914.47
Precautions
H302, H315, H319, H335
References & Citations
[1]Zhang C, et al. Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK) . Eur J Med Chem. 2018 May 10;151:304-314.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide
CAS Number2229036-62-6
PubChem CID137628668
IUPAC Name2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
Molecular FormulaC45H52ClN9O8S
Molecular Weight914.5
XLogP6.7
Topological Polar Surface Area230
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count64
Formal Charge0
Complexity1780
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C45H52ClN9O8S/c1-25(2)63-36-22-30(27(5)21-34(36)51-45-49-23-31(46)41(53-45)50-32-10-6-7-12-37(32)64(61,62)26(3)4)28-15-19-54(20-16-28)24-39(57)48-18-17-47-33-11-8-9-29-40(33)44(60)55(43(29)59)35-13-14-38(56)52-42(35)58/h6-12,21-23,25-26,28,35,47H,13-20,24H2,1-5H3,(H,48,57)(H,52,56,58)(H2,49,50,51,53)
InChIKey
AYMGZLUKTNXEMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide
CAS: 2229036-62-6
CID: 137628668
Formula: C45H52ClN9O8S
MW: 914.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.5
XLogP36.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass913.3348085
Monoisotopic Mass913.3348085
Topological Polar Surface Area230 Ų
Heavy Atom Count64
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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