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Also known as: 849675-66-7, Hm-30181, Hm30181, Hm-30181-a, Pgp inhibitor hm30181ak, Encequidar [usan]

Molecular Formula

C₃₈H₃₆N₆O₇

Molecular Weight

688.7 g/mol

InChI Key

AHJUHHDDCJQACA-UHFFFAOYSA-N

FDA UNII

K4I4I996O4

Encequidar is an inhibitor of the adenosine triphosphate (ATP)-binding cassette (ABC) transporter P-glycoprotein (P-gp), with adjuvant activity. Upon oral administration, encequidar selectively binds to and inhibits the multidrug resistance (MDR) efflux pump P-gp, which prevents the efflux of various chemotherapeutic agents from intestinal epithelial cells to the gastrointestinal tract. This leads to an increase in both oral bioavailability and therapeutic efficacy. P-gp prevents the intestinal uptake and intracellular accumulation of various cytotoxic agents. Encequidar is not systemically absorbed.

1 2D Structure

Encequidar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

2.1.2 InChI

InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

2.1.3 InChI Key

AHJUHHDDCJQACA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC

2.2 Other Identifiers

2.2.1 UNII

K4I4I996O4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-oxo-4h-chromene-2-carboxylic Acid (2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-ethyl)-phenyl)-2h-tetrazol-5-yl)-4,5-dimethoxyphenyl)amide

2. Hm-30181

3. Hm30181

2.3.2 Depositor-Supplied Synonyms

1. 849675-66-7

2. Hm-30181

3. Hm30181

4. Hm-30181-a

5. Pgp Inhibitor Hm30181ak

6. Encequidar [usan]

7. Hm30181ak

8. K4i4i996o4

9. 4-oxo-4h-chromene-2-carboxylic Acid (2-(2-4-(2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-ethyl)-phenyl-2h-tetrazol-5-yl)-4,5-dimethoxy-phenyl)-amide

10. Hm30181a

11. Hm-30181a

12. N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

13. Unii-k4i4i996o4

14. 4h-1-benzopyran-2-carboxamide, N-(2-(2-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl)phenyl)-2h-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-

15. 4h-1-benzopyran-2-carboxamide, N-[2-[2-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl]phenyl]-2h-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-

16. N-(2-(2-(4-(2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl)phenyl)-2h-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4h-1-benzopyran-2-carboxamide

17. N-[2-[2-[4-[2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl]phenyl]-2h-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-4h-1-benzopyran-2-carboxamide

18. V5q

19. Encequidar [inn]

20. Encequidar (usan/inn)

21. Hm-30181 Free Base

22. Encequidar (hm30181)

23. Encequidar [who-dd]

24. Chembl4594298

25. Schembl13822558

26. Ex-a3429a

27. Dtxsid501100387

28. Bcp25240

29. Zib67566

30. Bdbm50567579

31. Hm 30181a

32. Mfcd25976625

33. S3431

34. Who 10861

35. Zinc68014383

36. Cs-6194

37. Db14070

38. Sb18921

39. Ac-36564

40. As-35283

41. Hy-13646

42. P-glycoprotein Inhibitor Hm30181ak

43. D11782

44. A857803

45. Q27281950

46. 4-oxo-4h-chromen-2-carboxylic Acid [2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-ethyl]-phenyl}-2h-tetrazol-5-yl)-4,5-dimethoxy-phenyl]-amide

47. N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)ethyl)phenyl)-2h-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4h-chromene-2-carboxamide

48. N-(2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinoline-2(1h)-yl)ethyl)phenyl)-2h-tetrazol-5-yl)-4,5-dimethoxyphenyl)-4-oxo-4h-chromene-2-carboxamide

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₃₆N₆O₇
Molecular Weight	688.7 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	688.26454751 g/mol
Monoisotopic Mass	688.26454751 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1220
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