Ibezapolstat

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Also known as: Acx-362e, 1275582-97-2, Ibezapolstat [usan], 5k543knc5p, 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1h-purin-6-one, Ibezapolstat (usan)

Molecular Formula

C₁₈H₂₀Cl₂N₆O₂

Molecular Weight

423.3 g/mol

InChI Key

DEGSGBKTODESHH-UHFFFAOYSA-N

FDA UNII

5K543KNC5P

Ibezapolstat is under investigation in clinical trial NCT04247542 (ACX-362E [Ibezapolstat] for Oral Treatment of Clostridioides Difficile Infection).

1 2D Structure

Ibezapolstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1H-purin-6-one

2.1.2 InChI

InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)

2.1.3 InChI Key

DEGSGBKTODESHH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1CCN2C=NC3=C2C(=O)NC(=N3)NCC4=CC(=C(C=C4)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

5K543KNC5P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acx-362e

2.3.2 Depositor-Supplied Synonyms

1. Acx-362e

2. 1275582-97-2

3. Ibezapolstat [usan]

4. 5k543knc5p

5. 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1h-purin-6-one

6. Ibezapolstat (usan)

7. 2-(((3,4-dichlorophenyl)methyl)amino)-1,7-dihydro-7-(2-(4-morpholinyl)ethyl)-6h-purin-6-one

8. 6h-purin-6-one, 2-(((3,4-dichlorophenyl)methyl)amino)-1,7-dihydro-7-(2-(4-morpholinyl)ethyl)-

9. Ibezapolstat [inn]

10. Unii-5k543knc5p

11. Acx362e

12. Chembl4571518

13. Schembl15908884

14. Gtpl11030

15. Glxc-25175

16. Who 11365

17. Hy-128357

18. Cs-0099071

19. D11791

2.4 Create Date

2019-01-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₀Cl₂N₆O₂
Molecular Weight	423.3 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	422.1024793 g/mol
Monoisotopic Mass	422.1024793 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	588
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