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Albaconazole

Albaconazole

Synopsis, Chemistry

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Also known as: 187949-02-6, Ur-9825, W-0027, Ydw24y8iab, 7-chloro-3-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one, W0027

Molecular Formula

C₂₀H₁₆ClF₂N₅O₂

Molecular Weight

431.8 g/mol

InChI Key

UHIXWHUVLCAJQL-MPBGBICISA-N

FDA UNII

YDW24Y8IAB

Albaconazole has been used in trials studying the basic science of Onychomycosis.

1 2D Structure

Albaconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

2.1.2 InChI

InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

2.1.3 InChI Key

UHIXWHUVLCAJQL-MPBGBICISA-N

2.1.4 Canonical SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl

2.1.5 Isomeric SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl

2.2 Other Identifiers

2.2.1 UNII

YDW24Y8IAB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-chloro-3-(2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one

2. Ur 9825

3. Ur-9825

2.3.2 Depositor-Supplied Synonyms

1. 187949-02-6

2. Ur-9825

3. W-0027

4. Ydw24y8iab

5. 7-chloro-3-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one

6. W0027

7. 4(3h)-quinazolinone, 7-chloro-3-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)-

8. 7-chloro-3-((2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl)quinazolin-4(3h)-one

9. Albaconazol

10. Albaconazole [inn]

11. Ur 9825

12. Unii-ydw24y8iab

13. Albaconazole [usan:inn]

14. Albaconazol [inn-spanish]

15. 7-chloro-3-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

16. Albaconazole (usan/inn)

17. Albaconazole [usan]

18. Chembl298817

19. Schembl1262830

20. Dtxsid3058244

21. Zinc602086

22. Bdbm50011477

23. Mfcd09837823

24. Ur9825

25. Akos027327579

26. Db12073

27. 4(3h)-quinazolinone,7-chloro-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-

28. 7-chloro-3-(2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one

29. 7-chloro-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one

30. D09702

31. W 0027

32. J-012103

33. Q4708967

34. (1r,2r)-7-chloro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2, 4-triazol-1-yl)propyl]quinazolin-4(3h)-one

35. (1r,2r)-7-chloro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]quinazolin-4(3h)-one

36. 206350-10-9

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆ClF₂N₅O₂
Molecular Weight	431.8 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	431.0960588 g/mol
Monoisotopic Mass	431.0960588 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	673
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antifungal Agents

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)