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PARP1-IN-9

CAT: 0804-HY-149001Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149001Size:1 Each
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Description
PARP1-IN-9 (Compound 5c) is a PARP1 inhibitor with an IC50 of 30.51 nM. PARP1-IN-9 induces cell apoptosis and shows anticancer activity. PARP1-IN-9 has higher potency than Olaparib.
CAS Number
2494000-71-2
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/parp1-in-9.html
Solubility
10 mM in DMSO
Smiles
O=C1NC(/C(C(N1)=O)=C/C2=CC(CN3CCCCC3)=C(O)C(OC)=C2)=O
Molecular Formula
C18H21N3O5
Molecular Weight
359.38
References & Citations
[1]Eldin A Osman E, et al. Design and synthesis of some barbituric and 1,3-dimethylbarbituric acid derivatives: A non-classical scaffold for potential PARP1 inhibitors. Bioorg Chem. 2020 Nov;104:104198.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

Parp1-IN-9
CAS Number2494000-71-2
PubChem CID155927015
IUPAC Name5-[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
Molecular FormulaC18H21N3O5
Molecular Weight359.4
XLogP1.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity578
SMILES
COC1=CC(=CC(=C1O)CN2CCCCC2)C=C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C18H21N3O5/c1-26-14-9-11(8-13-16(23)19-18(25)20-17(13)24)7-12(15(14)22)10-21-5-3-2-4-6-21/h7-9,22H,2-6,10H2,1H3,(H2,19,20,23,24,25)
InChIKey
HXNAGUIJNFUEAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-9
CAS: 2494000-71-2
CID: 155927015
Formula: C18H21N3O5
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass359.14812078
Monoisotopic Mass359.14812078
Topological Polar Surface Area108 Ų
Heavy Atom Count26
Formal Charge0
Complexity578
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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