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JB300

CAT: 0804-HY-172144-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-172144-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JB300 is a highly selective Aurora A degrader based on PROTAC technology (DC50=30 nM). JB300 can be used for tumor research. JB300 consists of PROTAC target protein ligand MK-5108 (pink part), E3 ligase ligand Thalidomide-O-COOH (HY-103597) (blue part) and PROTAC Linker Boc-NH-PEG2-C2-NH2 (HY-W008474) (black part), of which the conjugate of E3 ubiquitin ligase ligand + Linker is Thalidomide-O-COOH-NH2-C2-PEG2-NH-Boc (HY-172145).
CAS Number
3038446-90-8
UNSPSC
12352005
Target
Aurora Kinase; PROTACs
Related Pathways
Cell Cycle/DNA Damage; Epigenetics; PROTAC
Field of Research
Cancer
Smiles
O=C(N1C2C(NC(CC2)=O)=O)C3=CC=CC(OCC(NCCOCCOCCNC([C@@]4(CC[C@H](CC4)OC5=C(C(Cl)=CC=C5)F)CC6=CC=CC(NC7=NC=CS7)=N6)=O)=O)=C3C1=O
Molecular Formula
C43H45ClFN7O10S
Molecular Weight
906.37
References & Citations
[1]Bozilovic, et al. "Novel, highly potent PROTACs targeting AURORA-A kinase." Current Research in Chemical Biology 2 (2022) : 100032.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
CAS Number3038446-90-8
PubChem CID171329199
IUPAC Name4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
Molecular FormulaC43H45ClFN7O10S
Molecular Weight906.4
XLogP4.1
Topological Polar Surface Area245
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Heavy Atom Count63
Formal Charge0
Complexity1610
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCOCCOCCNC(=O)C4(CCC(CC4)OC5=C(C(=CC=C5)Cl)F)CC6=NC(=CC=C6)NC7=NC=CS7
InChI
InChI=1S/C43H45ClFN7O10S/c44-29-6-3-8-32(37(29)45)62-27-12-14-43(15-13-27,24-26-4-1-9-33(49-26)50-42-48-18-23-63-42)41(58)47-17-20-60-22-21-59-19-16-46-35(54)25-61-31-7-2-5-28-36(31)40(57)52(39(28)56)30-10-11-34(53)51-38(30)55/h1-9,18,23,27,30H,10-17,19-22,24-25H2,(H,46,54)(H,47,58)(H,48,49,50)(H,51,53,55)
InChIKey
LAZHTWDJEQSMOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
CAS: 3038446-90-8
CID: 171329199
Formula: C43H45ClFN7O10S
MW: 906.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight906.4
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Exact Mass905.2621177
Monoisotopic Mass905.2621177
Topological Polar Surface Area245 Ų
Heavy Atom Count63
Formal Charge0
Complexity1610
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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CatalogName
GTR19250447-01JB300

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