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Dbet57

CAT: 0931-T5440-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T5440-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883863-52-2
Target
Apoptosis, Epigenetic Reader Domain, PROTACs
Related Pathways
PROTAC, Chromatin/Epigenetic, Apoptosis
Purity
0.9952
Bioactivity
DBET57 is heterobifunctional degrader of BRD4 based on the PROTAC technology, exhibits significant degradation of BRD4BD1 with a DC50/5h of 500 nM , and inactive on BRD4BD2
Smiles
CC=1C2=C(N3C([C@H](CC(NCCNC4=C5C(C(=O)N(C5=O)C6C(=O)NC(=O)CC6)=CC=C4)=O)N=C2C7=CC=C(Cl)C=C7)=NN=C3C)SC1C
Molecular Formula
C34H31ClN8O5S
Molecular Weight
699.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)amino)ethyl)acetamide
CAS Number1883863-52-2
PubChem CID118912822
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
Molecular FormulaC34H31ClN8O5S
Molecular Weight699.2
XLogP3.7
Topological Polar Surface Area196
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count49
Formal Charge0
Complexity1380
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1
InChIKey
CZRLOIDJCMKJHE-UXMRNZNESA-N
Chemical Structure
2D Structure
2D structure of 2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)amino)ethyl)acetamide
CAS: 1883863-52-2
CID: 118912822
Formula: C34H31ClN8O5S
MW: 699.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.2
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass698.1826650
Monoisotopic Mass698.1826650
Topological Polar Surface Area196 Ų
Heavy Atom Count49
Formal Charge0
Complexity1380
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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