Indoleamine 2,3-dioxygenase

Synopsis, Chemistry

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Also known as: 914471-09-3, Incb024360, Ido5l, Incb024360 analogue, Incb14943, Incb 024360-analog

Molecular Formula

C₉H₇ClFN₅O₂

Molecular Weight

271.63 g/mol

InChI Key

HGXSLPIXNPASGZ-UHFFFAOYSA-N

FDA UNII

2HR315841W

1 2D Structure

Indoleamine 2,3-dioxygenase

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

2.1.2 InChI

InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)

2.1.3 InChI Key

HGXSLPIXNPASGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)F

2.2 Other Identifiers

2.2.1 UNII

2HR315841W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Epacadostat

2. Incb024360

2.3.2 Depositor-Supplied Synonyms

1. 914471-09-3

2. Incb024360

3. Ido5l

4. Incb024360 Analogue

5. Incb14943

6. Incb 024360-analog

7. Chembl584991

8. 4-amino-n-(3-chloro-4-fluorophenyl)-n'-hydroxy-1,2,5-oxadiazole-3-carboxamidine

9. 1,2,5-oxadiazole-3-carboximidamide, 4-amino-n'-(3-chloro-4-fluorophenyl)-n-hydroxy-

10. 4-amino-n'-(3-chloro-4-fluorophenyl)-n-hydroxy-1,2,5-oxadiazole-3-carboximidamide

11. 2hr315841w

12. 1,2,5-oxadiazole-3-carboximidamide, 4-amino-n-(3-chloro-4-fluorophenyl)-n'-hydroxy-

13. 914471-09-3 (incb14943)

14. (4e)-4-[(3-chloro-4-fluoroanilino)-nitrosomethylidene]-1,2,5-oxadiazol-3-amine

15. (e)-4-amino-n'-(3-chloro-4-fluorophenyl)-n-hydroxy-1,2,5-oxadiazole-3-carboximidamide

16. Unii-2hr315841w

17. Ido Inhibitor 5l

18. Incb024360-analog

19. 4-amino-n-(3-chloro-4-fluorophenyl)-n'-hydroxy-1,2,5-oxadiazole-3 -carboximidamide

20. Schembl149779

21. Schembl16933189

22. Schembl17679343

23. Schembl19654569

24. Schembl19808082

25. Bdbm347045

26. Hms3653h15

27. Bcp08453

28. Ex-a2076

29. Bdbm50235921

30. Bdbm50300305

31. Nsc785571

32. S7587

33. Us10202388, Ref. B

34. Zinc45319649

35. Akos005266714

36. Akos026750581

37. Akos027470329

38. Akos030228677

39. Akos032947263

40. Akos037515499

41. Zinc135817512

42. Zinc198540724

43. Ccg-267172

44. Cs-1495

45. Nsc-785571

46. Sb18974

47. Ncgc00386366-01

48. Ac-33015

49. As-35126

50. As-35229

51. Da-33529

52. Hy-15683

53. Ft-0700504

54. Sw219363-1

55. J3.435.401d

56. A13004

57. Indoleamine-2,3-dioxygenase Inhibitor Incb024360

58. Q27254756

59. 4-amino-n-(3-chloro-4-fluorophenyl)-n''-hydroxy-1,2,5-oxadiazole-3-carboximidamide

60. 4-amino-n-(3-chloro-4-fluorophenyl)-n-hydroxy-1,2,5-oxadiazole-3 -carboximidamide

61. Iuu

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₉H₇ClFN₅O₂
Molecular Weight	271.63 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	271.0272303 g/mol
Monoisotopic Mass	271.0272303 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	321
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