Epetraborole

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Also known as: 1093643-37-8, Gsk-2251052, Epetraborole [inn], An3365, Gsk2251052, An-3365

Molecular Formula

C₁₁H₁₆BNO₄

Molecular Weight

237.06 g/mol

InChI Key

FXQIIDINBDJDKL-SNVBAGLBSA-N

FDA UNII

6MC93Z2DF9

Epetraborole has been used in trials studying the treatment of Infections, Bacterial, Infections, Intestinal, Infections, Urinary Tract, and Community-acquired Infection.

1 2D Structure

Epetraborole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol

2.1.2 InChI

InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1

2.1.3 InChI Key

FXQIIDINBDJDKL-SNVBAGLBSA-N

2.1.4 Canonical SMILES

B1(C2=C(C=CC=C2OCCCO)C(O1)CN)O

2.1.5 Isomeric SMILES

B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O

2.2 Other Identifiers

2.2.1 UNII

6MC93Z2DF9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(aminomethyl)-7-(3-hydroxypropoxy)-1-hydroxy-1,3-dihydro-2,1-benzoxaborole

2. Gsk052

3. Gsk2251052

2.3.2 Depositor-Supplied Synonyms

1. 1093643-37-8

2. Gsk-2251052

3. Epetraborole [inn]

4. An3365

5. Gsk2251052

6. An-3365

7. (s)-3-(aminomethyl)-7-(3-hydroxypropoxy)benzo[c][1,2]oxaborol-1(3h)-ol

8. 6mc93z2df9

9. 3-[[(3s)-3-(aminomethyl)-1-hydroxy-3h-2,1-benzoxaborol-7-yl]oxy]propan-1-ol

10. 1-propanol, 3-(((3s)-3-(aminomethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-

11. Unii-6mc93z2df9

12. Gsk 2251052

13. An3365; Epetraborole

14. Epetraborole [who-dd]

15. Schembl1498692

16. Chembl3549142

17. Dtxsid20148913

18. Bcp18025

19. Ex-a2426

20. Zinc198027014

21. Db11744

22. Ac-35364

23. Ac-36068

24. Q27265149

25. (3s)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol

2.4 Create Date

2010-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆BNO₄
Molecular Weight	237.06 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	237.1172382 g/mol
Monoisotopic Mass	237.1172382 g/mol
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	244
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