Sibofimloc

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Also known as: 1616113-45-1, Antibiotic-202, Vrt-1353385, Sibofimloc [inn], Sibofimloc [usan], Eb8018

Molecular Formula

C₃₅H₃₉NO₁₁

Molecular Weight

649.7 g/mol

InChI Key

SFHMWDMKUYVSQJ-VECBPBMLSA-N

FDA UNII

00OF00QZC4

Sibofimloc is under investigation in clinical trial NCT03943446 (TAK-018 for Prevention of the Recurrence of Postoperative Crohn's Disease (CD)).

1 2D Structure

Sibofimloc

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

2.1.2 InChI

InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1

2.1.3 InChI Key

SFHMWDMKUYVSQJ-VECBPBMLSA-N

2.1.4 Canonical SMILES

CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O

2.1.5 Isomeric SMILES

CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

00OF00QZC4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1616113-45-1

2. Antibiotic-202

3. Vrt-1353385

4. Sibofimloc [inn]

5. Sibofimloc [usan]

6. Eb8018

7. 00of00qzc4

8. 1-[2,7-bis[2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

9. 1-[2,7-bis[2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

10. Eb-8018

11. 1-(2,7-bis(2,6-anhydro-7,8-dideoxy-d-glycero-d-manno-oct-7-ynitol-8-yl)spiro(fluorene-9,4'-piperidin)-1'-yl)ethan-1-one

12. 1-[2,7-bis({2-[(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl})spiro[fluorene-9,4'-piperidine]-1'-yl]ethan-1-one

13. 8,8'-(1'-acetylspiro(9h-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-d-glycero-d-manno-oct-7-ynitol)

14. D-glycero-d-manno-oct-7-ynitol, 8,8'-(1'-acetylspiro(9h-fluorene-9,4'-piperidine)-2,7-diyl)bis(2,6-anhydro-7,8-dideoxy-

15. Antibiotic 202

16. Sibofimloc (usan/inn)

17. Unii-00of00qzc4

18. Chembl4594305

19. Schembl15836795

20. Ex-a750

21. Antibiotic-202;vrt-1353385

22. Mfcd28144726

23. Who 10950

24. Zinc209678340

25. Cs-5487

26. Ac-35872

27. Da-43714

28. Hy-12820

29. B5896

30. D11825

31. J-690221

2.4 Create Date

2014-08-04

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₉NO₁₁
Molecular Weight	649.7 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	649.25231106 g/mol
Monoisotopic Mass	649.25231106 g/mol
Topological Polar Surface Area	201 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1