Also known as: Rbn-2397, 2381037-82-5, Atamparib [inn], Rbn2397, B1mw2me77a, 4-[[(2s)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1h-pyridazin-6-one

Molecular Formula

C₂₀H₂₃F₆N₇O₃

Molecular Weight

523.4 g/mol

InChI Key

UQZCQKXJAXKZQH-LBPRGKRZSA-N

FDA UNII

B1MW2ME77A

Atamparib is an orally available small molecule inhibitor of the nuclear enzyme poly (ADP-ribose) polymerase (PARP) 7, with potential immunomodulating and antineoplastic activities. Upon oral administration,atamparib selectively binds to PARP7 and restores interferon (type 1) signaling. This may lead to the induction of both innate and adaptive immune responses, and the inhibition of tumor growth and proliferation. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

2.1.2 InChI

InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1

2.1.3 InChI Key

UQZCQKXJAXKZQH-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

2.1.5 Isomeric SMILES

C[C@@H](COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

B1MW2ME77A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Rbn-2397

2. 2381037-82-5

3. Atamparib [inn]

4. Rbn2397

5. B1mw2me77a

6. 4-[[(2s)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1h-pyridazin-6-one

7. (s)-5-((1-(3-oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4-(trifluoromethyl)pyridazin-3(2h)-one

8. 3(2h)-pyridazinone, 5-(((1s)-1-methyl-2-(3-oxo-3-(4-(5-(trifluoromethyl)-2-pyrimidinyl)-1-piperazinyl)propoxy)ethyl)amino)-4-(trifluoromethyl)-

9. 5-(((2s)-1-(3-oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2- Yl)piperazin-1-yl)propoxy)propan-2-yl)amino)-4- (trifluoromethyl)pyridazin-3(2h)-one

10. Atamparib [usan]

11. Unii-b1mw2me77a

12. Schembl21521281

13. Rbn-2397 [who-dd]

14. Bcp33764

15. Ex-a4038

16. Rbn2397;rbn 2397

17. Nsc825956

18. S8993

19. Who 11539

20. Nsc-825956

21. Ac-36483

22. As-76787

23. Hy-136174

24. Cs-0120272

25. D97647

26. A935907

2.4 Create Date

2020-06-01

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃F₆N₇O₃
Molecular Weight	523.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	523.17665659 g/mol
Monoisotopic Mass	523.17665659 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	848
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

RBN-2397

RBN-2397

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