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PROTAC BTK Degrader-6

CAT: 0931-T78782-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T78782-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2767204-39-5
Target
PROTACs, BTK
Related Pathways
Angiogenesis, PROTAC, Tyrosine Kinase/Adaptors
Bioactivity
PROTAC BTK Degrader-6 (Compound 15), with a DC50 of 3.18 nM, exhibits anti-inflammatory properties by inhibiting NF-κB activation and suppressing the expression of pro-inflammatory cytokines such as IL-1β and IL-6 [1].
Smiles
NC1=C2C(=NN(C2=NC=N1)C3CCN(C(CN4CCN(CC5CN(C5)C=6C=C7C(=CC6)C(=O)N(C7=O)C8C(=O)NC(=O)CC8)CC4)=O)CC3)C9=CC=C(OC%10=CC=CC=C%10)C=C9
Molecular Formula
C45H47N11O6
Molecular Weight
837.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC BTK Degrader-6
CAS Number2767204-39-5
PubChem CID168476120
IUPAC Name5-[3-[[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC45H47N11O6
Molecular Weight837.9
XLogP2.9
Topological Polar Surface Area192
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count62
Formal Charge0
Complexity1650
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)CN5CCN(CC5)CC(=O)N6CCC(CC6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C45H47N11O6/c46-41-39-40(29-6-9-33(10-7-29)62-32-4-2-1-3-5-32)50-56(42(39)48-27-47-41)30-14-16-53(17-15-30)38(58)26-52-20-18-51(19-21-52)23-28-24-54(25-28)31-8-11-34-35(22-31)45(61)55(44(34)60)36-12-13-37(57)49-43(36)59/h1-11,22,27-28,30,36H,12-21,23-26H2,(H2,46,47,48)(H,49,57,59)
InChIKey
SPGWKNITNYHIGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BTK Degrader-6
CAS: 2767204-39-5
CID: 168476120
Formula: C45H47N11O6
MW: 837.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.9
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass837.37107826
Monoisotopic Mass837.37107826
Topological Polar Surface Area192 Ų
Heavy Atom Count62
Formal Charge0
Complexity1650
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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