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    Encequidar

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 688.7 g/mol
    Molecular Formula C38H36N6O7
    XLogP35.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass688.26454751 g/mol
    Monoisotopic Mass688.26454751 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1220
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of breast cancer , Treatment of soft tissue sarcoma