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PROTAC BTK Degrader-12

CAT: 0804-HY-170413Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-170413Size:1 Each
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Description
PROTAC BTK Degrader-12 (EXAMPLE 19) is a PROTAC-based BTK degrader (Pink & black: BTK ligand & linker ; Black: linker (HY-30105) ; Blue: CRBN ligand (HY-W245311) ).
CAS Number
2736508-65-7
UNSPSC
12352005
Target
Btk; PROTACs
Related Pathways
PROTAC; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
CC(C)(C)C1=NOC(C(N[C@@H](C2=CC=C(C3=C4C(NC(C5=NC=C(N6CCN(CC7CCN(C8=CC=C(N9C(NC(CC9)=O)=O)C=C8)CC7)CC6)C=C5)=C4)=NC=N3)C=C2C)C)=O)=N1
Molecular Formula
C47H54N12O4
Molecular Weight
851.01
References & Citations
[1]Hexiang Wang, et al. Degradation of bruton's tyrosine kinase (btk) by conjugation of btk inhibitors with e3 ligase ligand and methods of use. Patent WO2021219070A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

3-(1,1-Dimethylethyl)-N-[(1R)-1-[2-methyl-4-[6-[5-[4-[[1-[4-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)phenyl]-4-piperidinyl]methyl]-1-piperazinyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CAS Number2736508-65-7
PubChem CID166521942
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
Molecular FormulaC47H54N12O4
Molecular Weight851.0
XLogP5.9
Topological Polar Surface Area182
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count63
Formal Charge0
Complexity1560
SMILES
CC1=C(C=CC(=C1)C2=C3C=C(NC3=NC=N2)C4=NC=C(C=C4)N5CCN(CC5)CC6CCN(CC6)C7=CC=C(C=C7)N8CCC(=O)NC8=O)[C@@H](C)NC(=O)C9=NC(=NO9)C(C)(C)C
InChI
InChI=1S/C47H54N12O4/c1-29-24-32(6-12-36(29)30(2)51-43(61)44-54-45(55-63-44)47(3,4)5)41-37-25-39(52-42(37)50-28-49-41)38-13-11-35(26-48-38)58-22-20-56(21-23-58)27-31-14-17-57(18-15-31)33-7-9-34(10-8-33)59-19-16-40(60)53-46(59)62/h6-13,24-26,28,30-31H,14-23,27H2,1-5H3,(H,51,61)(H,49,50,52)(H,53,60,62)/t30-/m1/s1
InChIKey
ZCCDEUMTSSCBFV-SSEXGKCCSA-N
Chemical Structure
2D Structure
2D structure of 3-(1,1-Dimethylethyl)-N-[(1R)-1-[2-methyl-4-[6-[5-[4-[[1-[4-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)phenyl]-4-piperidinyl]methyl]-1-piperazinyl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CAS: 2736508-65-7
CID: 166521942
Formula: C47H54N12O4
MW: 851.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.0
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass850.43909825
Monoisotopic Mass850.43909825
Topological Polar Surface Area182 Ų
Heavy Atom Count63
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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