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DBRD9

CAT: 0931-T31221-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T31221-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2170679-45-3
Target
PROTACs, Epigenetic Reader Domain
Related Pathways
PROTAC, Chromatin/Epigenetic
Purity
0.9981
Bioactivity
DBRD9 is a PROTAC. dBRD9 is a double-acting molecule, partially containing Bromodomain-containing protein 9 (BRD9), ligand that recruits the cereblon E3 ubiquitin ligase. Ligand that recruits the cereblon E3 ubiquitin ligase. dBRD9 can inhibit the degradation of BRD9 in MOLM-13 cells, and the IC50 is 104 nM.
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2NCCOCCOCCNC(CN(CC4=C(OC)C=C(C=C4OC)C=5C=6C(C(=O)N(C)C5)=CN=CC6)C)=O
Molecular Formula
C40H45N7O10
Molecular Weight
783.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)acetamide
CAS Number2170679-45-3
PubChem CID135397681
IUPAC Name2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]acetamide
Molecular FormulaC40H45N7O10
Molecular Weight783.8
XLogP0.9
Topological Polar Surface Area198
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count57
Formal Charge0
Complexity1500
SMILES
CN1C=C(C2=C(C1=O)C=NC=C2)C3=CC(=C(C(=C3)OC)CN(C)CC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)OC
InChI
InChI=1S/C40H45N7O10/c1-45(21-29-32(54-3)18-24(19-33(29)55-4)28-22-46(2)38(51)27-20-41-11-10-25(27)28)23-35(49)43-13-15-57-17-16-56-14-12-42-30-7-5-6-26-36(30)40(53)47(39(26)52)31-8-9-34(48)44-37(31)50/h5-7,10-11,18-20,22,31,42H,8-9,12-17,21,23H2,1-4H3,(H,43,49)(H,44,48,50)
InChIKey
AIOCFZJGGGEWDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)acetamide
CAS: 2170679-45-3
CID: 135397681
Formula: C40H45N7O10
MW: 783.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight783.8
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass783.32279066
Monoisotopic Mass783.32279066
Topological Polar Surface Area198 Ų
Heavy Atom Count57
Formal Charge0
Complexity1500
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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