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PARP1-IN-8

CAT: 0804-HY-147030-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147030-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PARP1-IN-8 (compound 11c) is a potent and BBB-penetrated PARP1 inhibitor, with an IC50 of 97 nM. PARP1-IN-8 shows significantly potent anti-proliferative activity against Human lung adenocarcinoma epithelial cell line A549[1].
CAS Number
836640-15-4
UNSPSC
12352005
Hazard Statement
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/parp1-in-8.html
Purity
99.29
Solubility
DMSO : 62.5 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=CC(Cl)=C1)CCN(N=C(C2=CC=CC=C2)C3=C4C=CC=C3)C4=O
Molecular Formula
C23H18ClN3O2
Molecular Weight
403.86
Precautions
P264-P280-P302+P352-P305+P351+P338-P362+P364
References & Citations
[1]Almahli H, Hadchity E, Jaballah MY, Daher R, Ghabbour HA, Kabil MM, Al-Shakliah NS, Eldehna WM. Development of novel synthesized phthalazinone-based PARP-1 inhibitors with apoptosis inducing mechanism in lung cancer. Bioorg Chem. 2018 Apr;77:443-456.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide
CAS Number836640-15-4
PubChem CID3796800
IUPAC NameN-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide
Molecular FormulaC23H18ClN3O2
Molecular Weight403.9
XLogP4.3
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity632
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCC(=O)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)
InChIKey
BOYHFRMRSLOWLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide
CAS: 836640-15-4
CID: 3796800
Formula: C23H18ClN3O2
MW: 403.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.9
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass403.1087545
Monoisotopic Mass403.1087545
Topological Polar Surface Area61.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity632
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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