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PARP1-IN-29

CAT: 0804-HY-164475-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-164475-01Size:1 mg
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Description
PARP1-IN-29 is an orally active PARP-1 inhibitor with an IC50 value of 6.3 nM. PARP1-IN-29, after being labeled with [18F], can be used for positron emission tomography (PET) imaging, specifically targeting PARP-1 in tumors. PARP1-IN-29 is applicable in the fields of oncology and imaging research, particularly for detecting PARP-1 activity in cancer[1].
CAS Number
1567375-93-2
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-29.html
Purity
99.86
Smiles
O=C1NCCN2C(C3=CC=C(OCCF)C=C3)=NC4=CC=CC1=C42
Molecular Formula
C18H16FN3O2
Molecular Weight
325.34
References & Citations
[1]Zhou D, et al. Synthesis, [¹⁸F] radiolabeling, and evaluation of poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors for in vivo imaging of PARP-1 using positron emission tomography. Bioorg Med Chem. 2014 Mar 1;22 (5) :1700-7.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

Parp1-IN-29
CAS Number1567375-93-2
PubChem CID76324972
IUPAC Name2-[4-(2-fluoroethoxy)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
Molecular FormulaC18H16FN3O2
Molecular Weight325.3
XLogP2.4
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity456
SMILES
C1CN2C3=C(C=CC=C3N=C2C4=CC=C(C=C4)OCCF)C(=O)N1
InChI
InChI=1S/C18H16FN3O2/c19-8-11-24-13-6-4-12(5-7-13)17-21-15-3-1-2-14-16(15)22(17)10-9-20-18(14)23/h1-7H,8-11H2,(H,20,23)
InChIKey
DUYPGBKQTGXZRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-29
CAS: 1567375-93-2
CID: 76324972
Formula: C18H16FN3O2
MW: 325.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.3
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass325.12265492
Monoisotopic Mass325.12265492
Topological Polar Surface Area56.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity456
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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