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PARP-1-IN-4

CAT: 0804-HY-153590-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153590-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PARP-1-IN-4 is a PARP-1 inhibitor. PARP-1-IN-4 has inhibitory activity against PARP-1 with IC50 value of 302 μM. PARP-1-IN-4 can be used for the research of lung adenocarcinoma[1].
CAS Number
684234-56-8
UNSPSC
12352005
Hazard Statement
H302-H315-H319
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/parp-1-in-4.html
Purity
99.74
Solubility
DMSO : 7.69 mg/mL (ultrasonic; warming; adjust pH to 2 with HCl; heat to 60°C)
Smiles
O=C(CN1N=C(C2=C(C1=O)C=CC=C2)C3=CC=C(Cl)C=C3)NC4=CC=C(C=C4)Cl
Molecular Formula
C22H15Cl2N3O2
Molecular Weight
424.28
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Almahli H, et al. Development of novel synthesized phthalazinone-based PARP-1 inhibitors with apoptosis inducing mechanism in lung cancer. Bioorg Chem. 2018;77:443-456.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(4-Chlorophenyl)-2-(4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl)acetamide
CAS Number684234-56-8
PubChem CID1830002
IUPAC NameN-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
Molecular FormulaC22H15Cl2N3O2
Molecular Weight424.3
XLogP5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity640
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15Cl2N3O2/c23-15-7-5-14(6-8-15)21-18-3-1-2-4-19(18)22(29)27(26-21)13-20(28)25-17-11-9-16(24)10-12-17/h1-12H,13H2,(H,25,28)
InChIKey
ZYDMHJZNLFTYOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-Chlorophenyl)-2-(4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl)acetamide
CAS: 684234-56-8
CID: 1830002
Formula: C22H15Cl2N3O2
MW: 424.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.3
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass423.0541321
Monoisotopic Mass423.0541321
Topological Polar Surface Area61.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity640
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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