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DB008

CAT: 0804-HY-150221-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150221-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DB008 is potent and selective PARP16 inhibitor with an IC50 value of 0.27 μM, containing an acrylamide electrophilic reagent. DB008 is membrane-permeable and marks PARP16 selectively[1]. DB008 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2991637-98-8
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/db008.html
Concentration
10mM
Purity
98.47
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1NN=C(CC2=CC=C(F)C(C(N3CCN(C(C=C)=O)CC3)=O)=C2)C4=C1C=CC(C#C)=C4
Molecular Formula
C25H21FN4O3
Molecular Weight
444.46
References & Citations
[1]Bejan DS, et, al. Structure-guided design and characterization of a clickable, covalent PARP16 inhibitor. Chem Sci. 2022 Nov 16;13 (46) :13898-13906.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP16

Chemical Information

6-ethynyl-4-[[4-fluoro-3-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CAS Number2991637-98-8
PubChem CID166642566
IUPAC Name6-ethynyl-4-[[4-fluoro-3-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
Molecular FormulaC25H21FN4O3
Molecular Weight444.5
XLogP2.3
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity885
SMILES
C=CC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=C3C=C(C=C4)C#C)F
InChI
InChI=1S/C25H21FN4O3/c1-3-16-5-7-18-19(13-16)22(27-28-24(18)32)15-17-6-8-21(26)20(14-17)25(33)30-11-9-29(10-12-30)23(31)4-2/h1,4-8,13-14H,2,9-12,15H2,(H,28,32)
InChIKey
FDHSVRMVJBTBMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-ethynyl-4-[[4-fluoro-3-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CAS: 2991637-98-8
CID: 166642566
Formula: C25H21FN4O3
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass444.15976871
Monoisotopic Mass444.15976871
Topological Polar Surface Area82.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T73542-01DB008

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