Vapendavir

Synopsis, Chemistry

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Also known as: 439085-51-5, Bta798, Vapendavir [inn], 3-ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole, Q8lvl5z68h, Bta-798

Molecular Formula

C₂₁H₂₆N₄O₃

Molecular Weight

382.5 g/mol

InChI Key

DKSVBVKHUICELN-UHFFFAOYSA-N

FDA UNII

Q8LVL5Z68H

BTA798 is an antiviral for the treatment of HRV, the common cold virus, known to cause significant clinical complications in sufferers of Asthma and Chronic Obstructive Pulmonary Disease.

1 2D Structure

Vapendavir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole

2.1.2 InChI

InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3

2.1.3 InChI Key

DKSVBVKHUICELN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C

2.2 Other Identifiers

2.2.1 UNII

Q8LVL5Z68H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 439085-51-5

2. Bta798

3. Vapendavir [inn]

4. 3-ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxazole

5. Q8lvl5z68h

6. Bta-798

7. 3-ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)-1,2-benzoxazole

8. 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole

9. 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole

10. Unii-q8lvl5z68h

11. Schembl423752

12. Chembl2062774

13. Dtxsid40195984

14. Glxc-25535

15. Bcp23992

16. Mfcd18633281

17. 1,2-benzisoxazole, 3-ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-

18. Hy-106254

19. Bta-798; Bta798; Bta 798

20. Cs-0025433

21. F18154

22. Q27287117

23. 3-ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-1,2-benzisoxazole

24. 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]-1,2-benzoxazole

25. 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzisoxazole

26. Bt8

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₄O₃
Molecular Weight	382.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	382.20049070 g/mol
Monoisotopic Mass	382.20049070 g/mol
Topological Polar Surface Area	73.5 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	475
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