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MS 154

CAT: 0931-T41155Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T41155Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2550393-21-8
Target
EGFR, PROTACs, Others
Related Pathways
PROTAC, JAK/STAT signaling, Tyrosine Kinase/Adaptors, Angiogenesis, Others
Bioactivity
MS 154 is a potent and selective cereblon-recruiting Degrader (PROTAC®) of mutant epidermal growth factor receptor (EGFR), comprising a cereblon-binding moiety joined by a linker to gefitinib (Iressa) . MS 154 decreases EGFR protein levels, inhibits downstream signaling in and inhibits proliferation of mutant EGFR-bearing lung cancer cells (DC50values are 11 and 25 nM in HCC-827 and H3255 cells, respectively; Dmax> 95% at 50 nM), but not in WT-EGFR-bearing ovarian and lung cancer cells lines. Bioavailable in mice following ip administration.
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2OCCCCCCCCNC(CCN4CCN(CCCOC5=CC6=C(C=C5OC)N=CN=C6NC7=CC(Cl)=C(F)C=C7)CC4)=O
Molecular Formula
C46H54ClFN8O8
Molecular Weight
901.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)octyl)propanamide
CAS Number2550393-21-8
PubChem CID145996534
IUPAC Name3-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-N-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyoctyl]propanamide
Molecular FormulaC46H54ClFN8O8
Molecular Weight901.4
XLogP5.9
Topological Polar Surface Area185
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Heavy Atom Count64
Formal Charge0
Complexity1560
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCN(CC4)CCC(=O)NCCCCCCCCOC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O
InChI
InChI=1S/C46H54ClFN8O8/c1-62-38-28-35-32(43(51-29-50-35)52-30-12-13-34(48)33(47)26-30)27-39(38)64-25-9-18-54-20-22-55(23-21-54)19-16-40(57)49-17-6-4-2-3-5-7-24-63-37-11-8-10-31-42(37)46(61)56(45(31)60)36-14-15-41(58)53-44(36)59/h8,10-13,26-29,36H,2-7,9,14-25H2,1H3,(H,49,57)(H,50,51,52)(H,53,58,59)
InChIKey
ALKKWBPMCDDKKA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)octyl)propanamide
CAS: 2550393-21-8
CID: 145996534
Formula: C46H54ClFN8O8
MW: 901.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight901.4
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Exact Mass900.3737166
Monoisotopic Mass900.3737166
Topological Polar Surface Area185 Ų
Heavy Atom Count64
Formal Charge0
Complexity1560
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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