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PROTAC BTK Degrader-10

CAT: 0804-HY-160966-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160966-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC BTK Degrader-10 (Example 1P) is a PROTAC degrader for BTK. PROTAC BTK Degrader-10 can be used for research of chronic lymphocytic leukemia (CLL) (Pink: ligand for target protein ; Black: linker (HY-W392857) ; Blue: ligand for E3 ligase Cereblon (HY-W733176) )
CAS Number
2988804-46-0
UNSPSC
12352005
Target
Btk; PROTACs
Related Pathways
PROTAC; Protein Tyrosine Kinase/RTK
Field of Research
Cancer
Purity
99.24
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC1=C([C@H](NC(C2=NC(C(C)(C)C)=NO2)=O)C)C=CC(C3=NC=NC(NC4=CC=C(C=N4)N5[C@@H](C)CN(CCC6=CC=C(C=C6)N7C(NC(CC7)=O)=O)CC5)=C3)=C1
Molecular Formula
C42H49N11O4
Molecular Weight
771.91
References & Citations
[1]Bian Z, et al., Pyrimidines for degrading bruton's tyrosine kinase. EP4249073
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC BTK Degrader-10
CAS Number2988804-46-0
PubChem CID169081326
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
Molecular FormulaC42H49N11O4
Molecular Weight771.9
XLogP5.8
Topological Polar Surface Area175
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count57
Formal Charge0
Complexity1360
SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=NC=NC(=C3)C4=CC(=C(C=C4)[C@@H](C)NC(=O)C5=NC(=NO5)C(C)(C)C)C)CCC6=CC=C(C=C6)N7CCC(=O)NC7=O
InChI
InChI=1S/C42H49N11O4/c1-26-21-30(9-13-33(26)28(3)46-38(55)39-49-40(50-57-39)42(4,5)6)34-22-36(45-25-44-34)47-35-14-12-32(23-43-35)52-20-19-51(24-27(52)2)17-15-29-7-10-31(11-8-29)53-18-16-37(54)48-41(53)56/h7-14,21-23,25,27-28H,15-20,24H2,1-6H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t27-,28+/m0/s1
InChIKey
IFISVDOJTJUTBK-WUFINQPMSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BTK Degrader-10
CAS: 2988804-46-0
CID: 169081326
Formula: C42H49N11O4
MW: 771.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight771.9
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass771.39689909
Monoisotopic Mass771.39689909
Topological Polar Surface Area175 Ų
Heavy Atom Count57
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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