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PARP1-IN-19

CAT: 0804-HY-160417Size: 1 EachDry Ice: NoHazardous: No
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Description
PARP1-IN-19 is a PARP1 inhibitor with antitumor effects (CN107955001A; Embodiment 3) [1].
CAS Number
2756337-27-4
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-19.html
Solubility
10 mM in DMSO
Smiles
O=C1NN=C(CC2=CC=C(C(C(N3CCN(CC3)C4=NC5=C(C=C4)NC=N5)=O)=C2)F)C6=C1C=CC=C6.Cl.O.O
Molecular Formula
C26H27ClFN7O4
Molecular Weight
555.99
References & Citations
[1]Xing Fan, et al. The pharmaceutical salts of antitumor heterocycle and glyoxaline compound. CN107955001A.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp1-IN-19
CAS Number2756337-27-4
PubChem CID170453372
IUPAC Name4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;dihydrate;hydrochloride
Molecular FormulaC26H27ClFN7O4
Molecular Weight556.0
Topological Polar Surface Area109
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity863
SMILES
C1CN(CCN1C2=NC3=C(C=C2)NC=N3)C(=O)C4=C(C=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)F.O.O.Cl
InChI
InChI=1S/C26H22FN7O2.ClH.2H2O/c27-20-6-5-16(14-22-17-3-1-2-4-18(17)25(35)32-31-22)13-19(20)26(36)34-11-9-33(10-12-34)23-8-7-21-24(30-23)29-15-28-21;;;/h1-8,13,15H,9-12,14H2,(H,32,35)(H,28,29,30);1H;2*1H2
InChIKey
AFJDKALYXMEKFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-19
CAS: 2756337-27-4
CID: 170453372
Formula: C26H27ClFN7O4
MW: 556.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass555.1797082
Monoisotopic Mass555.1797082
Topological Polar Surface Area109 Ų
Heavy Atom Count39
Formal Charge0
Complexity863
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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