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Also known as: 1140964-99-3, E7449, E-7449, Stenoparib, Parp inhibitor 2x-121, Unii-9x5a2qia7c

Molecular Formula

C₁₈H₁₅N₅O

Molecular Weight

317.3 g/mol

InChI Key

JLFSBHQQXIAQEC-UHFFFAOYSA-N

FDA UNII

9X5A2QIA7C

PARP/Tankyrase Inhibitor 2X-121 is an orally available small molecule inhibitor of the nuclear enzymes poly (ADP-ribose) polymerase (PARP) 1 and 2, with potential antineoplastic activity. Upon administration, E7449 selectively binds to PARP 1 and 2, thereby preventing the repair of damaged DNA via the base excision repair (BER) pathway. This agent enhances the accumulation of single and double strand DNA breaks and promotes genomic instability eventually leading to apoptosis. PARP 1/2 inhibitor E7449 may enhance the cytotoxicity of DNA-damaging agents and of radiotherapy. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA.

1 2D Structure

2X-121

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one

2.1.2 InChI

InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)

2.1.3 InChI Key

JLFSBHQQXIAQEC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3

2.2 Other Identifiers

2.2.1 UNII

9X5A2QIA7C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 8-(isoindolin-2-ylmethyl)-2,9-dihydro-3h-pyridazino(3,4,5-de)quinazolin-3-one

2. E-7449

3. E7449

4. Parp Inhibitor 2x-121

5. Stenoparib

2.3.2 Depositor-Supplied Synonyms

1. 1140964-99-3

2. E7449

3. E-7449

4. Stenoparib

5. Parp Inhibitor 2x-121

6. Unii-9x5a2qia7c

7. 9x5a2qia7c

8. Cid 25267262

9. 2x-121

10. 11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-4-one

11. 3h-pyridazino(3,4,5-de)quinazolin-3-one, 8-((1,3-dihydro-2h-isoindol-2-yl)methyl)-1,2-dihydro-

12. Stenoparib [who-dd]

13. Schembl3886731

14. Chembl3644587

15. Schembl22023558

16. Bcp19934

17. Ex-a1282

18. Nsc783107

19. Nsc798215

20. S8419

21. Zinc59277233

22. Ccg-267668

23. Cs-3479

24. Nsc-783107

25. Nsc-798215

26. Sb16888

27. 8-(1,3-dihydro-isoindol-2-ylmethyl)-2,9-dihydro-1,2,7,9-tetraaza-phenalen-3-one

28. Ac-36842

29. Hy-12418

30. A909458

31. Q27273339

32. 8-(isoindolin-2-ylmethyl)-2,9-dihydro-3h-pyridazino[3,4,5-de]quinazolin-3-one

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅N₅O
Molecular Weight	317.3 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	317.12766012 g/mol
Monoisotopic Mass	317.12766012 g/mol
Topological Polar Surface Area	69.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	586
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1