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Also known as: Pc945, Opelconazole(inn), 1931946-73-4, Opelconazole [usan], Pc-945, Unii-45lu8q6asu

Molecular Formula

C₃₈H₃₇F₃N₆O₃

Molecular Weight

682.7 g/mol

InChI Key

OSAMZQJKSCAOHA-CWRQMEKBSA-N

FDA UNII

45LU8Q6ASU

Opelconazole is a synthetic triazole antifungal agent, with activity against a variety of pathogenic fungi that can potentially be used against invasive pulmonary aspergillosis. Upon inhalation by nebulizer, opelconazole is delivered in high concentrations to the lungs and resides in the lung tissues for a long period of time with minimal systemic exposure. Opelconazole selectively binds to and inhibits the CYP450-dependent 14-alpha-sterol demethylase in fungi, thereby preventing the production of ergosterol, which is an essential constituent of the fungal cell membrane. This results in fungal cell lysis and inhibits fungal infection in the lungs.

1 2D Structure

Opelconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide

2.1.2 InChI

InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1

2.1.3 InChI Key

OSAMZQJKSCAOHA-CWRQMEKBSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

2.2 Other Identifiers

2.2.1 UNII

45LU8Q6ASU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pc945

2. Opelconazole(inn)

3. 1931946-73-4

4. Opelconazole [usan]

5. Pc-945

6. Unii-45lu8q6asu

7. 45lu8q6asu

8. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((4-(4-(4-(((4-fluorophenyl)amino)carbonyl)phenyl)-1-piperazinyl)-2-methylphenoxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-

9. Chembl4650362

10. Schembl17807161

11. Glxc-25375

12. Who 11612

13. Hy-117766

14. Cs-0067758

15. (62 R,64 R)-62 -(2,4-difluorophenyl)-n-(4-fluorophenyl)-33 - Methyl-4-oxa-2(1,4)-piperazina-8(1)-(1,2,4)triazola6(4,2)-oxolana-1(1),3(1,4)-dibenzenaoctaphane-14 - Carboxamide

16. 4-(4-(4-(((3r,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)-3-methylphenyl)piperazin-1-yl)-n-(4-fluorophenyl)benzamide

17. 4-[4-[4-[[(3r,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-n-(4-fluorophenyl)benzamide

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₃₇F₃N₆O₃
Molecular Weight	682.7 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	682.28792355 g/mol
Monoisotopic Mass	682.28792355 g/mol
Topological Polar Surface Area	84.8 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1090
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