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DBRD 9-A

CAT: 0804-HY-148739-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148739-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBRD 9-A is a PROTAC which can selective degrade BRD9. dBRD 9-A improves the bromine domain binding profile and reduces the binding activity of the whole BET family[1].
CAS Number
2170679-42-0
UNSPSC
12352005
Hazard Statement
H301-H360
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dbrd-9-a.html
Purity
99.50
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1C2=C(C(C3=CC(OC)=C(CN(CC(NCCCCCCCCNC4=CC=CC(C(N5C6C(NC(CC6)=O)=O)=O)=C4C5=O)=O)C)C(OC)=C3)=CN1C)C=CN=C2
Molecular Formula
C42H49N7O8
Molecular Weight
779.88
Precautions
P264-P270-P280-P330-P405-P501
References & Citations
[1]Remillard D, et al. Degradation of the BAF Complex Factor BRD9 by Heterobifunctional Ligands. Angew Chem Int Ed Engl. 2017 May 15;56 (21) :5738-5743.|[2]Ye ZHENG, et al. WO2022183056A1. 2022.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-((2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)acetamide
CAS Number2170679-42-0
PubChem CID139370810
IUPAC Name2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
Molecular FormulaC42H49N7O8
Molecular Weight779.9
XLogP3.7
Topological Polar Surface Area180
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count57
Formal Charge0
Complexity1490
SMILES
CN1C=C(C2=C(C1=O)C=NC=C2)C3=CC(=C(C(=C3)OC)CN(C)CC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)OC
InChI
InChI=1S/C42H49N7O8/c1-47(23-31-34(56-3)20-26(21-35(31)57-4)30-24-48(2)40(53)29-22-43-19-16-27(29)30)25-37(51)45-18-10-8-6-5-7-9-17-44-32-13-11-12-28-38(32)42(55)49(41(28)54)33-14-15-36(50)46-39(33)52/h11-13,16,19-22,24,33,44H,5-10,14-15,17-18,23,25H2,1-4H3,(H,45,51)(H,46,50,52)
InChIKey
ZDINQSNMYRVAGP-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-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)acetamide
CAS: 2170679-42-0
CID: 139370810
Formula: C42H49N7O8
MW: 779.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight779.9
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass779.36426155
Monoisotopic Mass779.36426155
Topological Polar Surface Area180 Ų
Heavy Atom Count57
Formal Charge0
Complexity1490
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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