ITI214

Synopsis, Chemistry

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Also known as: Lenrispodun, 1160521-50-5, Iti-214, Iti-214 free base, Iti-214f, Lenrispodun [usan]

Molecular Formula

C₂₉H₂₆FN₇O

Molecular Weight

507.6 g/mol

InChI Key

BBIPVJCGIASXJB-PKTZIBPZSA-N

FDA UNII

3GBO34D1BE

ITI-214 is under investigation in clinical trial NCT03489772 (Study of ITI-214 in Healthy Volunteers to Determine CNS Engagement).

1 2D Structure

ITI214

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(11R,15S)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

2.1.2 InChI

InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

2.1.3 InChI Key

BBIPVJCGIASXJB-PKTZIBPZSA-N

2.1.4 Canonical SMILES

CN1C(=O)C2=C(N(N=C2N3C1=NC4C3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7

2.1.5 Isomeric SMILES

CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7

2.2 Other Identifiers

2.2.1 UNII

3GBO34D1BE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-(6-fluoropyridin-2-yl)benzyl)-5-methyl-3-(phenylamino)-5,6a,7,8,9,9a-hexahydrocyclopenta(4,5)imidazo(1,2-a)pyrazolo(4,3-e)pyrimidin-4-(2h)-one

2. Iti-214

2.3.2 Depositor-Supplied Synonyms

1. Lenrispodun

2. 1160521-50-5

3. Iti-214

4. Iti-214 Free Base

5. Iti-214f

6. Lenrispodun [usan]

7. Iti-214 (free Base)

8. 3gbo34d1be

9. Ic200214

10. Chembl3769414

11. Ic-200214

12. (11r,15s)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

13. Iti214 (free Base)

14. (11r,15s)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

15. Cyclopent(4,5)imidazo(1,2-a)pyrazolo(4,3-e)pyrimidin-4(2h)-one, 2-((4-(6-fluoro-2-pyridinyl)phenyl)methyl)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-, (6ar,9as)-

16. Pde1-in-1

17. Lenrispodun [inn]

18. Unii-3gbo34d1be

19. Pde4 (r)-(-)-rolipram

20. Schembl10201342

21. Gtpl12003

22. Bcp16186

23. Bdbm50150119

24. Who 11635

25. Zinc142626599

26. Compound 3 [pmid: 26789933]

27. Cs-3621

28. Db15039

29. (6ar,9as)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2h)-one

30. (6ar,9as)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2h)-one

31. Hy-12501

32. Iti-214 Free Base;iti 214 Free Base

33. J3.605.616i

34. A858329

35. Q27454893

36. (6ar,9as)-2-((4-(6-fluoro-2-pyridinyl)phenyl)methyl)-5,6a,7,8,9,9ahexahydro- 5-methyl-3-(phenylamino)cyclopent(4,5)imidazo(1,2-a)pyrazolo(4,3- E)pyrimidin-4(2h)-one

37. (6ar,9as)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-((4-(6-fluoropyridin-2-yl)phenyl)methyl)-cyclopent[4,5]imidazo-[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2h)-one

2.4 Create Date

2009-07-15

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₆FN₇O
Molecular Weight	507.6 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	507.21828664 g/mol
Monoisotopic Mass	507.21828664 g/mol
Topological Polar Surface Area	78.6 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	903
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