Nesuparib
Also known as Jpi 547, 6-(4-((5-Oxo-1,2,3,4,5,6-hexahydrobenzo(H)(1,6)naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile, 6-(4-((5-Oxo-1,2,3,4,5,6-hexahydrobenzo[h][1,6]naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile
Key facts
What buyers check first
- CAS number
- 2055357-64-5
- Formula
- C23H24N6O
- Molar mass
- 400.49 g/mol
- HS code
- 293359
- Category
- Screening compounds
What is Nesuparib?
Plain description, key identifiers and synonyms
Nesuparib is an orally bioavailable second-generation inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) type 1 (PARP1) and 2 (PARP2) and tankyrase (TNK, TNKS, TANK) 1 and 2, with potential chemo/radiosensitizing and antineoplastic activities. Upon oral administration, nesuparib selectively and simultaneously targets and binds to PARP1/2 and TNK1/2. Inhibiting PARP activity prevents PARP-mediated DNA repair of single-strand DNA breaks via the base-excision repair pathway. This enhances the accumulation of DNA strand breaks and promotes genomic instability and eventually leads to apoptosis. This may enhance the cytotoxicity of DNA-damaging agents. Inhibiting TNK activity blocks the tankyrase-mediated poly(ADP-ribosyl)ation of multiple target proteins including various tumor suppressors.
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This may include the blockage of the poly(ADP-ribosyl)ation and destabilization of AXIN, a negative regulator of beta-catenin, thereby stabilizing AXIN. This prevents Wnt/beta-catenin signaling and may inhibit the activation of transcription of a wide range of Wnt/beta-catenin target genes. This may suppress proliferation of cancer cells in which Wnt/beta-catenin signaling is overactivated. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA and is activated by single-strand DNA breaks. The PARP-mediated repair pathway is dysregulated in a variety of cancer cell types.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
- CAS number
- 2055357-64-5
- Molecular formula
- C23H24N6O
- UNII
- U6N7333GDW
- InChIKey
- GRPXLKXGJAGYSD-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)
- SMILES (canonical and isomeric)
- C1CC2=C(C3=C(C=C(C=C3)CN4CCN(CC4)C5=NC=C(C=C5)C#N)NC2=O)NC1
Synonyms
- Jpi 547
- 6-(4-((5-Oxo-1,2,3,4,5,6-hexahydrobenzo(H)(1,6)naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile
- 6-(4-((5-Oxo-1,2,3,4,5,6-hexahydrobenzo[h][1,6]naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile
- JPI-547
- PARP/TNK Inhibitor JPI-547
- NOV 1402
- PARP1/2/TNK1/2 Inhibitor JPI-547
- 6-[4-[(1,2,3,4,5,6-Hexahydro-5-oxobenzo[h]-1,6-naphthyridin-8-yl)methyl]-1-piperazinyl]-3-pyridinecarbonitrile
- 6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 400.49 g/molcalc.Computed value |
|---|---|
| Exact mass | 400.2012 Dacalc.Computed value |
| LogP (octanol/water) | 2.48calc.Computed value |
| Topological polar surface area | 88.05 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 3calc.Computed value |
| Heavy atoms | 30calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.35calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, O=c1[nH]c2cc(CN3CCN(c4ccccn4)CC3)ccc2c2c1CCCN2](/scaffold/XAYYEWSLLDWCNN-UHFFFAOYSA-N/structure.svg)
O=c1[nH]c2cc(CN3CCN(c4ccccn4)CC3)ccc2c2c1CCCN2
5 rings, 28 atoms.
2 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Nesuparib suppliers
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Nesuparib price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Roles
- antineoplastic agent
- pharmaceutical
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Nesuparib is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Nesuparib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![2-Hydroxypropane-1,2,3-tricarboxylic acid, 6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile, hydrate chemical structure, C29H34N6O9, CAS 2868320-13-0](/s/XRYVRYZLYJTYEL-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![4'-Amino-6'-anilino-4,4,6,8-tetramethyl-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one chemical structure, C23H24N6O, CAS 727685-31-6](/s/TXAFNRORXUSFMX-UHFFFAOYSA-N.svg)
![4-(4-Benzylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine chemical structure, C23H24N6O, CAS 393846-31-6](/s/GWGXKLPOBVUBID-UHFFFAOYSA-N.svg)
![4-[4-(4-Methoxybenzyl)-1-piperazinyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine chemical structure, C23H24N6O, CAS 612038-02-5](/s/ZBFNQBLCYGFHGY-UHFFFAOYSA-N.svg)
![2-[[1-[(E)-2-Phenylethenyl]-4-(2-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol chemical structure, C23H24N6O, CAS 1392816-46-4](/s/LAOYAWHHLUVMFT-NTCAYCPXSA-N.svg)
![4-(4-(4-Methoxyphenyl)piperazin-1-yl)-1-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidine chemical structure, C23H24N6O, CAS 393846-05-4](/s/TTYFPQKRKFSUNY-UHFFFAOYSA-N.svg)
![2-({4-[(2-Phenylethyl)amino]-1-(2-phenylvinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl}-amino)ethanol chemical structure, C23H24N6O](/s/LAOYAWHHLUVMFT-QINSGFPZSA-N.svg)
![4-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine chemical structure, C23H24N6O, CAS 393845-95-9](/s/SWQOBZQTIKRHNX-UHFFFAOYSA-N.svg)
![4-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidine chemical structure, C23H24N6O, CAS 955306-18-0](/s/WCYMZGBRFVGEJB-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Nesuparib, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Nesuparib
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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