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DBET1

CAT: 1410-M12725-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M12725-05Size:50 mg
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Description
DBET1 is a proteolysis-targeting chimera (PROTAC) molecule that appendes a competitive antagonist of BET bromodomain (JQ1) to a phthalimide moiety to hijack the cereblon E3 ubiquitin ligase complex.
CAS Number
1799711-21-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
785.273
Molecular Formula
C38H37ClN8O7S
Notes
Research use only, not for human use.
Receptor
BET

Chemical Information

dBET1
CAS Number1799711-21-9
PubChem CID91799313
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
Molecular FormulaC38H37ClN8O7S
Molecular Weight785.3
XLogP3.2
Topological Polar Surface Area222
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count55
Formal Charge0
Complexity1550
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26?/m0/s1
InChIKey
LKEGXJXRNBALBV-PMCHYTPCSA-N
Chemical Structure
2D Structure
2D structure of dBET1
CAS: 1799711-21-9
CID: 91799313
Formula: C38H37ClN8O7S
MW: 785.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.3
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass784.2194444
Monoisotopic Mass784.2194444
Topological Polar Surface Area222 Ų
Heavy Atom Count55
Formal Charge0
Complexity1550
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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