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PARP-1-IN-1

CAT: 0804-HY-144642Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144642Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PARP-1-IN-1 is a high selective and orally active PARP-1 inhibitor (IC50=0.96 nM) . PARP-1-IN-1 has well tolerance and remarkable single dose activity in the MDA-MB-436 xenotransplantation model[1].
CAS Number
2763840-83-9
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/parp-1-in-1.html
Solubility
10 mM in DMSO
Smiles
NC1CCN(CC1)CC2=CC(C3=C4CCNC(C5=C4C(N3)=CC(F)=C5)=O)=CC=C2
Molecular Formula
C23H25FN4O
Molecular Weight
392.47
References & Citations
[1]Yu J, et al. Structure-based design, synthesis, and evaluation of inhibitors with high selectivity for PARP-1 over PARP-2. Eur J Med Chem. 2022;227:113898.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp-1-IN-1
CAS Number2763840-83-9
PubChem CID163196410
IUPAC Name2-[3-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
Molecular FormulaC23H25FN4O
Molecular Weight392.5
XLogP2.6
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity595
SMILES
C1CN(CCC1N)CC2=CC(=CC=C2)C3=C4CCNC(=O)C5=C4C(=CC(=C5)F)N3
InChI
InChI=1S/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)
InChIKey
FNXYFOFBZPBUFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp-1-IN-1
CAS: 2763840-83-9
CID: 163196410
Formula: C23H25FN4O
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass392.20123960
Monoisotopic Mass392.20123960
Topological Polar Surface Area74.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity595
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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