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MS 39

CAT: 0931-T41156Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T41156Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2675490-92-1
Target
Others, EGFR, PROTACs
Related Pathways
PROTAC, Others, Tyrosine Kinase/Adaptors, JAK/STAT signaling, Angiogenesis
Bioactivity
MS 39 is a highly effective, highly affinity and selective depressant of mutant epidermal growth factor receptor (EGFR) with high efficiency, high affinity and selectivity. MS 39, conjured by gefitinib to VHL ligand via a linker, effectively induced the degradation of mutant EGFR (DC50 values in HCC827 (exon 19 del) and H3255 (L858R mutation) lung cancer cell lines were 5 nM and 3.3 nM, respectively) . However, there was no significant effect in wild-type EGFR cell lines with concentrations up to 10 μM. MS 39 inhibited the proliferation of H3255 lung cancer cells in vitro and was bioavailable in mice after administration.
Smiles
N(C=1C2=C(C=C(OC)C(OCCCN3CCN(C(CCCCCCCCCC(N[C@H](C(=O)N4[C@H](C(NCC5=CC=C(C=C5)C=6SC=NC6C)=O)C[C@@H](O)C4)[C@@](C)(C)C)=O)=O)CC3)=C2)N=CN1)C7=CC(Cl)=C(F)C=C7
Molecular Formula
C55H71ClFN9O7S
Molecular Weight
1056.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-((S)-2-(11-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-11-oxoundecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2675490-92-1
PubChem CID145996533
IUPAC Name(2S,4R)-1-[(2S)-2-[[11-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-11-oxoundecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H71ClFN9O7S
Molecular Weight1056.7
XLogP9.1
Topological Polar Surface Area220
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Heavy Atom Count74
Formal Charge0
Complexity1760
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)CCCCCCCCCC(=O)N4CCN(CC4)CCCOC5=C(C=C6C(=C5)C(=NC=N6)NC7=CC(=C(C=C7)F)Cl)OC)O
InChI
InChI=1S/C55H71ClFN9O7S/c1-36-50(74-35-61-36)38-18-16-37(17-19-38)32-58-53(70)45-29-40(67)33-66(45)54(71)51(55(2,3)4)63-48(68)14-11-9-7-6-8-10-12-15-49(69)65-25-23-64(24-26-65)22-13-27-73-47-30-41-44(31-46(47)72-5)59-34-60-52(41)62-39-20-21-43(57)42(56)28-39/h16-21,28,30-31,34-35,40,45,51,67H,6-15,22-27,29,32-33H2,1-5H3,(H,58,70)(H,63,68)(H,59,60,62)/t40-,45+,51-/m1/s1
InChIKey
HLFLODKZIGYHNR-LTEFSYCBSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(11-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-11-oxoundecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2675490-92-1
CID: 145996533
Formula: C55H71ClFN9O7S
MW: 1056.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.7
XLogP39.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Exact Mass1055.4869727
Monoisotopic Mass1055.4869727
Topological Polar Surface Area220 Ų
Heavy Atom Count74
Formal Charge0
Complexity1760
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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