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Also known as: Lnp023, 1644670-37-0, Lnp-023, Iptacopan [inn], Iptacopan [usan], Nvp-lnp023-nx

Molecular Formula

C₂₅H₃₀N₂O₄

Molecular Weight

422.5 g/mol

InChI Key

RENRQMCACQEWFC-UGKGYDQZSA-N

FDA UNII

8E05T07Z6W

Iptacopan is an orally available, small-molecule inhibitor of complement factor B (FB) with potential immunomodulatory activity. Upon administration, iptacopan binds to FB and prevents the formation of the alternative pathway (AP) C3-convertase (C3bBb). This limits the cleavage of C3 to the active fragment C3b and may prevent C3b-mediated extravascular hemolysis in certain complement-driven disorders such as paroxysmal nocturnal hemoglobinuria (PNH).

1 2D Structure

LNP023

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

2.1.2 InChI

InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1

2.1.3 InChI Key

RENRQMCACQEWFC-UGKGYDQZSA-N

2.1.4 Canonical SMILES

CCOC1CCN(C(C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC

2.1.5 Isomeric SMILES

CCO[C@H]1CCN([C@@H](C1)C2=CC=C(C=C2)C(=O)O)CC3=C(C=C(C4=C3C=CN4)C)OC

2.2 Other Identifiers

2.2.1 UNII

8E05T07Z6W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lnp023

2. 1644670-37-0

3. Lnp-023

4. Iptacopan [inn]

5. Iptacopan [usan]

6. Nvp-lnp023-nx

7. Nvp-lnp023

8. 8e05t07z6w

9. 4-[(2s,4s)-4-ethoxy-1-[(5-methoxy-7-methyl-1h-indol-4-yl)methyl]piperidin-2-yl]benzoic Acid

10. 4-[(2~{s},4~{s})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{h}-indol-4-yl)methyl]piperidin-2-yl]benzoic Acid

11. Benzoic Acid, 4-((2s,4s)-4-ethoxy-1-((5-methoxy-7-methyl-1h-indol-4-yl)methyl)-2-piperidinyl)-

12. Benzoic Acid, 4-[(2s,4s)-4-ethoxy-1-[(5-methoxy-7-methyl-1h-indol-4-yl)methyl]-2-piperidinyl]-

13. Iptacopan [who-dd]

14. Unii-8e05t07z6w

15. Chembl4594448

16. Schembl16400416

17. Gtpl10710

18. Us9682968, Example-26a

19. Bdbm160475

20. Ex-a5728

21. Who 11259

22. Zinc223246892

23. At30389

24. Compound 41 [pmid: 32073845]

25. Hy-127105

26. Cs-0093107

27. A935227

28. 4-((2s,4s)-(4-ethoxy-1-((5-methoxy-7-methyl-1h-indol-4-yl)methyl)piperidin-2-yl))benzoic Acid

29. 4-((2s,4s)-4-ethoxy-1-((5-methoxy-7-methyl-1h-indol-4-yl)methyl)piperidin-2-yl)benzoicacid

30. Jgq

2.4 Create Date

2015-02-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₀N₂O₄
Molecular Weight	422.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	422.22055744 g/mol
Monoisotopic Mass	422.22055744 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	594
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1