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PROTAC ERK5 degrader-1

CAT: 0804-HY-176528Size: 1 EachDry Ice: NoHazardous: No
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Description
PROTAC ERK5 degrader-1 (compound 2) is a bifunctional ERK5 PROTAC degrader. PROTAC ERK5 degrader-1 induces ERK5 degradation via VHL-mediated proteasome pathway in MOLT-4 cells. PROTAC ERK5 degrader-1 can be used for the study of a disease or disorder characterized by aberrant ERK5 activity (Pink: ERK5 ligand ; Blue: VHL ligand (HY-42424) ; Black: linker (HY-43191) ; VHL ligand + linker: HY-176530).
CAS Number
2919963-24-7
UNSPSC
12352211
Target
ERK; PROTACs
Related Pathways
MAPK/ERK Pathway; PROTAC; Stem Cell/Wnt
Field of Research
Cancer
Smiles
O=C(C1=C(C=C(C=C1)OC(F)(F)F)N)N2CCC(CC2)C3=NC=NC4=C3C=CC(N5CCN(CC5)CCCCCC(N[C@@H](C(C)(C)C)C(N6[C@@H](C[C@H](C6)O)C(N[C@H](C7=CC=C(C8=C(N=CS8)C)C=C7)C)=O)=O)=O)=C4
Molecular Formula
C54H67F3N10O6S
Molecular Weight
1041.23
References & Citations
[1]Inchul YOU, et al. Erk5 degraders and uses thereof. WO2023044482A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2919963-24-7
PubChem CID167312196
IUPAC Name(2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC54H67F3N10O6S
Molecular Weight1041.2
XLogP7.7
Topological Polar Surface Area228
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count74
Formal Charge0
Complexity1860
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN4CCN(CC4)C5=CC6=C(C=C5)C(=NC=N6)C7CCN(CC7)C(=O)C8=C(C=C(C=C8)OC(F)(F)F)N)O
InChI
InChI=1S/C54H67F3N10O6S/c1-33(35-10-12-37(13-11-35)48-34(2)61-32-74-48)62-50(70)45-28-39(68)30-67(45)52(72)49(53(3,4)5)63-46(69)9-7-6-8-20-64-23-25-65(26-24-64)38-14-16-42-44(27-38)59-31-60-47(42)36-18-21-66(22-19-36)51(71)41-17-15-40(29-43(41)58)73-54(55,56)57/h10-17,27,29,31-33,36,39,45,49,68H,6-9,18-26,28,30,58H2,1-5H3,(H,62,70)(H,63,69)/t33-,39+,45-,49+/m0/s1
InChIKey
BOXPLNRWIHHHBO-CHCOZFFLSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-[6-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2919963-24-7
CID: 167312196
Formula: C54H67F3N10O6S
MW: 1041.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1041.2
XLogP37.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1040.49178555
Monoisotopic Mass1040.49178555
Topological Polar Surface Area228 Ų
Heavy Atom Count74
Formal Charge0
Complexity1860
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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