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PROTAC BTK Degrader-3

CAT: 0804-HY-153536Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153536Size:1 Each
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Description
PROTAC BTK Degrader-3 is a potent BTK degrader with a DC50 value of 10.9 nM of BTK degradation in Mino cells. PROTAC BTK Degrader-3 has the potential for B-cell malignancies, including chronic lymphoid malignancies research[1].
CAS Number
2563861-90-3
UNSPSC
12352005
Target
Btk; 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/protac-btk-degrader-3.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC=C(N3CC(C3)N4CC(C4)N5CCC(CC5)N6N=C(C7=C6N=CN=C7N)C8=CC=C(OC9=CC=CC=C9)C=C8)C=C2C(N1C%10C(NC(CC%10)=O)=O)=O
Molecular Formula
C41H40N10O5
Molecular Weight
752.82
References & Citations
[1]Zhangchen, et al. Salt of compound for degrading btk, crystal form thereof, and use thereof in medicine. Patent WO2022052950A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC BTK Degrader-3
CAS Number2563861-90-3
PubChem CID155345297
IUPAC Name5-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC41H40N10O5
Molecular Weight752.8
XLogP3.3
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity1490
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)N5CC(C5)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C41H40N10O5/c42-37-35-36(24-6-9-30(10-7-24)56-29-4-2-1-3-5-29)46-51(38(35)44-23-43-37)25-14-16-47(17-15-25)27-19-49(20-27)28-21-48(22-28)26-8-11-31-32(18-26)41(55)50(40(31)54)33-12-13-34(52)45-39(33)53/h1-11,18,23,25,27-28,33H,12-17,19-22H2,(H2,42,43,44)(H,45,52,53)
InChIKey
BORJZCDAUJWRDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BTK Degrader-3
CAS: 2563861-90-3
CID: 155345297
Formula: C41H40N10O5
MW: 752.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight752.8
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass752.31831441
Monoisotopic Mass752.31831441
Topological Polar Surface Area172 Ų
Heavy Atom Count56
Formal Charge0
Complexity1490
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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