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PARP1-IN-7

CAT: 0804-HY-142657-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-142657-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PARP1-IN-7 is an inhibitor of poly (ADP-ribose) polymerase-1 (PARP1) as an anticancer agent.
CAS Number
2084112-75-2
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-7.html
Purity
99.80
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
N#CC1=CC=C(N2CCN([C@H]3C=C(C4=CC5=C(C(N4)=O)C=CC=N5)CC3)CC2)C=C1
Molecular Formula
C24H23N5O
Molecular Weight
397.47
References & Citations
[1]Karche NP, et al. Discovery of isoquinolinone and naphthyridinone-based inhibitors of poly (ADP-ribose) polymerase-1 (PARP1) as anticancer agents: Structure activity relationship and preclinical characterization. Bioorg Med Chem. 2020 Dec 15;28 (24) :115819.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp1-IN-7
CAS Number2084112-75-2
PubChem CID126602424
IUPAC Name4-[4-[(1R)-3-(5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
Molecular FormulaC24H23N5O
Molecular Weight397.5
XLogP2.2
Topological Polar Surface Area72.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity764
SMILES
C1CC(=C[C@@H]1N2CCN(CC2)C3=CC=C(C=C3)C#N)C4=CC5=C(C=CC=N5)C(=O)N4
InChI
InChI=1S/C24H23N5O/c25-16-17-3-6-19(7-4-17)28-10-12-29(13-11-28)20-8-5-18(14-20)22-15-23-21(24(30)27-22)2-1-9-26-23/h1-4,6-7,9,14-15,20H,5,8,10-13H2,(H,27,30)/t20-/m1/s1
InChIKey
IBBZXRLLZKUNIM-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-7
CAS: 2084112-75-2
CID: 126602424
Formula: C24H23N5O
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass397.19026037
Monoisotopic Mass397.19026037
Topological Polar Surface Area72.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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