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PARP7-IN-22

CAT: 0804-HY-163719-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-163719-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PARP7-IN-22 (XLY-1) is a PARP7 inhibitor with an IC50 of 0.6 nM. PARP7-IN-22 (XLY-1) is orally active, enhances type I interferon signaling in vitro, restores type I interferon signaling, promotes T cell infiltration into tumor tissues, and significantly inhibits tumor growth. PARP7-IN-22 shows promise for research in the field of cancer immunotherapy[1].
CAS Number
2946705-91-3
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/parp7-in-22.html
Purity
99.59
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1NN=CC(NCCCCNC(N2CCN(CC2)C3=NC=C(C(F)(F)F)C=N3)=O)=C1C(F)(F)F
Molecular Formula
C19H22F6N8O2
Molecular Weight
508.42
References & Citations
[1]Yang J, et al. Discovery of highly potent PARP7 inhibitors for cancer immunotherapy[J]. Bioorganic Chemistry, 2024, 148: 107469.
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
PARP7

Chemical Information

N-(4-((6-Oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl)amino)butyl)-4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazine-1-carboxamide
CAS Number2946705-91-3
PubChem CID168948293
IUPAC NameN-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
Molecular FormulaC19H22F6N8O2
Molecular Weight508.4
XLogP1.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity815
SMILES
C1CN(CCN1C2=NC=C(C=N2)C(F)(F)F)C(=O)NCCCCNC3=C(C(=O)NN=C3)C(F)(F)F
InChI
InChI=1S/C19H22F6N8O2/c20-18(21,22)12-9-28-16(29-10-12)32-5-7-33(8-6-32)17(35)27-4-2-1-3-26-13-11-30-31-15(34)14(13)19(23,24)25/h9-11H,1-8H2,(H,27,35)(H2,26,31,34)
InChIKey
NSSQRFYIKPFOFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-((6-Oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl)amino)butyl)-4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazine-1-carboxamide
CAS: 2946705-91-3
CID: 168948293
Formula: C19H22F6N8O2
MW: 508.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.4
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass508.17699095
Monoisotopic Mass508.17699095
Topological Polar Surface Area115 Ų
Heavy Atom Count35
Formal Charge0
Complexity815
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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