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Screening compounds

Itareparib

Also known as 2-(1-Cyclohexyl-4-piperidinyl)-6-fluoro-2,3-dihydro-3-oxo-1H-isoindole-4-carboxamide, Itareparib (USAN/INN), US10800739, Compound (29)

CAS 1606995-47-4Formula C20H26FN3O2Molar mass 359.45 g/mol
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Itareparib chemical structure, C20H26FN3O2, CAS 1606995-47-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1606995-47-4
Formula
C20H26FN3O2
Molar mass
359.45 g/mol
HS code
293339
Category
Screening compounds

What is Itareparib?

Plain description, key identifiers and synonyms

Itareparib is an orally bioavailable inhibitor of the nuclear enzyme poly(ADP-ribose) polymerase (PARP) with potential antineoplastic activity. Upon administration, itareparib selectively binds to PARP and 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. 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.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(1-cyclohexylpiperidin-4-yl)-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
CAS number
1606995-47-4
Molecular formula
C20H26FN3O2
UNII
KFI1190L8L
InChIKey
FKYQTFXJWMLOJE-UHFFFAOYSA-N
InChI
InChI=1S/C20H26FN3O2/c21-14-10-13-12-24(20(26)18(13)17(11-14)19(22)25)16-6-8-23(9-7-16)15-4-2-1-3-5-15/h10-11,15-16H,1-9,12H2,(H2,22,25)
SMILES (canonical and isomeric)
C1CCC(CC1)N2CCC(CC2)N3CC4=C(C3=O)C(=CC(=C4)F)C(=O)N

Synonyms

  • 2-(1-Cyclohexyl-4-piperidinyl)-6-fluoro-2,3-dihydro-3-oxo-1H-isoindole-4-carboxamide
  • Itareparib (USAN/INN)
  • US10800739, Compound (29)
  • 2-(1-cyclohexylpiperidin-4-yl)-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
  • 1H-Isoindole-4-carboxamide, 2-(1-cyclohexyl-4-piperidinyl)-6-fluoro-2,3-dihydro-3-oxo-
  • 2-(1-Cyclohexyl-piperidin-4-yl)-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid amide

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
359.45 g/molcalc.
Exact mass
359.2009 Dacalc.
LogP (octanol/water)
2.68calc.
Topological polar surface area
66.64 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
3calc.
Heavy atoms
26calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.6calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

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=C1c2ccccc2CN1C1CCN(C2CCCCC2)CC1

O=C1c2ccccc2CN1C1CCN(C2CCCCC2)CC1

4 rings, 22 atoms.

3 other chemicals share this scaffold

Safety 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.

Itareparib suppliers

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Itareparib price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 Itareparib is traded under.

HS 2933.39Indicative HS code

Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…

World exports in 2024
$9.16B
−17.9% vs 2023, imports $10.6B
2019 to 2024
Top exporters
  1. China21.5%
  2. India * partner reported12.3%
  3. Ireland11.6%
Top importers
  1. Germany14.2%
  2. United States12.8%
  3. Brazil10.1%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Itareparib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Itareparib, based on the data on this page

What is Itareparib?

Itareparib is an orally bioavailable inhibitor of the nuclear enzyme poly(ADP-ribose) polymerase (PARP) with potential antineoplastic activity. Upon administration, itareparib selectively binds to PARP and prevents PARP-mediated DNA repair of single-strand DNA breaks via the base-excision repair pathway.

What is the CAS number of Itareparib?

The CAS registry number of Itareparib is 1606995-47-4.

What is the molecular formula and weight of Itareparib?

The molecular formula of Itareparib is C20H26FN3O2 and its molar mass is 359.45 g/mol.

What is Itareparib used for?

Known uses and roles of Itareparib include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Itareparib hazardous?

No GHS hazard classification for Itareparib is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Itareparib?

Itareparib is usually classified under HS code 293339 (Compounds containing an unfused pyridine ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Itareparib?

Post a free request on CompoundList and suppliers of Itareparib will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Itareparib?

Suppliers quote Itareparib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Itareparib

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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