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PARP1/BRD4-IN-2

CAT: 0804-HY-150613Size: 1 EachDry Ice: NoHazardous: No
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Description
PARP1/BRD4-IN-2 is a potent and selective PARP1 and BRD4 inhibitor with IC50 values of 197 nM and 238 nM, respectively. PARP1/BRD4-IN-2 inhibits DNA damage repair, arrests G0/G1 transition and induces apoptosis. PARP1/BRD4-IN-2 has anti-tumor activity in MDA-MB-468 xenograft mouse model. PARP1/BRD4-IN-2 can be used for researching triple-negative breast cancer (TNBC) [1].
CAS Number
3037993-97-5
UNSPSC
12352005
Target
Apoptosis; Epigenetic Reader Domain; PARP
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/parp1-brd4-in-2.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CC=CC=C2C(CC3=CC=CC(C4=NC5=CC(OC)=CC(OC)=C5C(N4)=O)=C3)=NN1
Molecular Formula
C25H20N4O4
Molecular Weight
440.45
References & Citations
[1]Zhang J, et al. Discovery of 4-Hydroxyquinazoline Derivatives as Small Molecular BET/PARP1 Inhibitors That Induce Defective Homologous Recombination and Lead to Synthetic Lethality for Triple-Negative Breast Cancer Therapy. J Med Chem. 2022 May 12;65 (9) :6803-6825.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4; PARP1

Chemical Information

Parp1/brd4-IN-2
CAS Number3037993-97-5
PubChem CID164887499
IUPAC Name5,7-dimethoxy-2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-quinazolin-4-one
Molecular FormulaC25H20N4O4
Molecular Weight440.4
XLogP3
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity827
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)NC(=N2)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54
InChI
InChI=1S/C25H20N4O4/c1-32-16-12-20-22(21(13-16)33-2)25(31)27-23(26-20)15-7-5-6-14(10-15)11-19-17-8-3-4-9-18(17)24(30)29-28-19/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,26,27,31)
InChIKey
VNFNYBBLPFNLBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1/brd4-IN-2
CAS: 3037993-97-5
CID: 164887499
Formula: C25H20N4O4
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass440.14845513
Monoisotopic Mass440.14845513
Topological Polar Surface Area101 Ų
Heavy Atom Count33
Formal Charge0
Complexity827
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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