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GBD-9

CAT: 0957-E1847-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E1847-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2864408-92-2
Target
E3 Ligase
Applications
Ubiquitin
Molecular Formula
C44H47N9O6
Additionnal Information
GBD-9 is a double-mechanism efficient degrader of BTK and GSPT1 by recruiting the E3 ligase cereblon (CRBN) . GBD-9 acts both as a PROTAC molecule to induce the degradation of BTK and as a molecular glue to degrade GSPT1.It exhibits anti-proliferative effects, inhibiting cancer cell survival.

Chemical Information

CID 168324318
CAS Number2864408-92-2
PubChem CID168324318
IUPAC Name5-[[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-9-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC44H47N9O6
Molecular Weight797.9
XLogP5.5
Topological Polar Surface Area195
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Heavy Atom Count59
Formal Charge0
Complexity1490
SMILES
C1C[C@H](CN(C1)C(=O)CCCCCCCCNC2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)OC8=CC=CC=C8)N
InChI
InChI=1S/C44H47N9O6/c45-40-38-39(28-15-18-32(19-16-28)59-31-12-6-5-7-13-31)50-53(41(38)48-27-47-40)30-11-10-24-51(26-30)37(55)14-8-3-1-2-4-9-23-46-29-17-20-33-34(25-29)44(58)52(43(33)57)35-21-22-36(54)49-42(35)56/h5-7,12-13,15-20,25,27,30,35,46H,1-4,8-11,14,21-24,26H2,(H2,45,47,48)(H,49,54,56)/t30-,35?/m1/s1
InChIKey
DCJYQURCBHSFEP-OSRRZMJMSA-N
Chemical Structure
2D Structure
2D structure of CID 168324318
CAS: 2864408-92-2
CID: 168324318
Formula: C44H47N9O6
MW: 797.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight797.9
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass797.36493025
Monoisotopic Mass797.36493025
Topological Polar Surface Area195 Ų
Heavy Atom Count59
Formal Charge0
Complexity1490
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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