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MS4077

CAT: 0804-HY-112156-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112156-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MS4077 is an anaplastic lymphoma kinase (ALK) PROTAC (degrader) based on Cereblon ligand, with a Kd of 37 nM for binding affinity to ALK[1].
CAS Number
2230077-10-6
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
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/MS4077.html
Purity
99.66
Solubility
DMSO : 110 mg/mL (ultrasonic)
Smiles
CC(C)S(C1=C(NC2=NC(NC3=C(OC(C)C)C=C(C4CCN(CC(NCCOCCOCCOCCOCCOCCNC5=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
C55H72ClN9O13S
Molecular Weight
1134.73
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
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

CID 137628669
CAS Number2230077-10-6
PubChem CID137628669
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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
Molecular FormulaC55H72ClN9O13S
Molecular Weight1134.7
XLogP5.9
Topological Polar Surface Area276
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count31
Heavy Atom Count79
Formal Charge0
Complexity2050
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CC(=O)NCCOCCOCCOCCOCCOCCNC3=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/C55H72ClN9O13S/c1-35(2)78-46-32-40(37(5)31-44(46)61-55-59-33-41(56)51(63-55)60-42-10-6-7-12-47(42)79(71,72)36(3)4)38-15-19-64(20-16-38)34-49(67)58-18-22-74-24-26-76-28-30-77-29-27-75-25-23-73-21-17-57-43-11-8-9-39-50(43)54(70)65(53(39)69)45-13-14-48(66)62-52(45)68/h6-12,31-33,35-36,38,45,57H,13-30,34H2,1-5H3,(H,58,67)(H,62,66,68)(H2,59,60,61,63)
InChIKey
VEKJQNCZEPLNJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137628669
CAS: 2230077-10-6
CID: 137628669
Formula: C55H72ClN9O13S
MW: 1134.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1134.7
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count31
Exact Mass1133.4658823
Monoisotopic Mass1133.4658823
Topological Polar Surface Area276 Ų
Heavy Atom Count79
Formal Charge0
Complexity2050
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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