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PROTAC BTK Degrader-11

CAT: 0931-T201745-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201745-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2736508-94-2
Target
PROTACs, BTK
Related Pathways
Tyrosine Kinase/Adaptors, PROTAC, Angiogenesis
Bioactivity
PROTAC BTK Degrader-11 is a PROTAC degrader that targets and degrades BTK with a DC50 of 1.7 nM. It is utilized in oncological research.
Smiles
CC=1C=C(C2=C3C(NC(=C3)C=4C=CC(=NC4)N5CCN(CC6CCN(CC6)C7=CC=C(C=C7)C8C(=O)NC(=O)CC8)CC5)=NC=N2)C=CC1[C@H](NC(=O)C9=NC(C(C)(C)C)=NO9)C
Molecular Formula
C48H55N11O4
Molecular Weight
850.02
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC BTK Degrader-11
CAS Number2736508-94-2
PubChem CID166522043
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
Molecular FormulaC48H55N11O4
Molecular Weight850.0
XLogP6.6
Topological Polar Surface Area178
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=CN=C(C=C4)N5CCN(CC5)CC6CCN(CC6)C7=CC=C(C=C7)C8CCC(=O)NC8=O)[C@@H](C)NC(=O)C9=NC(=NO9)C(C)(C)C
InChI
InChI=1S/C48H55N11O4/c1-29-24-33(8-12-36(29)30(2)52-45(62)46-55-47(56-63-46)48(3,4)5)42-38-25-39(53-43(38)51-28-50-42)34-9-14-40(49-26-34)59-22-20-57(21-23-59)27-31-16-18-58(19-17-31)35-10-6-32(7-11-35)37-13-15-41(60)54-44(37)61/h6-12,14,24-26,28,30-31,37H,13,15-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,60,61)/t30-,37?/m1/s1
InChIKey
UZDXDTMDMLTEJR-XNAWBMTISA-N
Chemical Structure
2D Structure
2D structure of PROTAC BTK Degrader-11
CAS: 2736508-94-2
CID: 166522043
Formula: C48H55N11O4
MW: 850.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight850.0
XLogP36.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass849.44384928
Monoisotopic Mass849.44384928
Topological Polar Surface Area178 Ų
Heavy Atom Count63
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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