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    Emricasan

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 254750-02-2, Idn-6556, Pf-03491390, Pf 03491390, (s)-3-((s)-2-(2-(2-tert-butylphenylamino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid, Idn 6556
    Molecular Formula
    C26H27F4N3O7
    Molecular Weight
    569.5  g/mol
    InChI Key
    SCVHJVCATBPIHN-SJCJKPOMSA-N
    FDA UNII
    P0GMS9N47Q
    Emricasan is the first caspase inhibitor tested in human which has received orphan drug status by FDA. It is developed by Pfizer and made in such a way that it protects liver cells from excessive apoptosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
    2.1.2 InChI
    InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
    2.1.3 InChI Key
    SCVHJVCATBPIHN-SJCJKPOMSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    P0GMS9N47Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(2-(2-tert-butylphenylaminooxalyl)aminopropionylamino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    2. Idn 6556

    3. Idn-6556

    4. Idn6556

    5. Pf 03491390

    6. Pf-03491390

    7. Pf03491390

    2.3.2 Depositor-Supplied Synonyms

    1. 254750-02-2

    2. Idn-6556

    3. Pf-03491390

    4. Pf 03491390

    5. (s)-3-((s)-2-(2-(2-tert-butylphenylamino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    6. Idn 6556

    7. (s)-3-((s)-2-(2-((2-(tert-butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    8. Vay785

    9. Vay-785

    10. P0gms9n47q

    11. (3s)-3-[[(2s)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    12. L-alaninamide, N-(2-(1,1-dimethylethyl)phenyl)-2-oxoglycyl-n-((1s)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl)-

    13. Emricasan [usan]

    14. Emricasan [usan:inn]

    15. Unii-p0gms9n47q

    16. C26h27f4n3o7

    17. Emricasan [inn]

    18. Emricasan(idn6556)

    19. Emricasan (usan/inn)

    20. Emricasan [who-dd]

    21. Chembl197672

    22. Gtpl6508

    23. Schembl3288801

    24. Dtxsid10180160

    25. Amy36447

    26. Bcp07463

    27. Ex-a1659

    28. Bdbm50461533

    29. S7775

    30. Zinc14191207

    31. Akos016009462

    32. Ccg-270089

    33. Cs-0599

    34. Db05408

    35. Ncgc00346477-01

    36. Ac-31507

    37. As-75073

    38. Hy-10396

    39. Pf03491390

    40. Emricasan(idn6556,pf03491390)

    41. J3.566.323a

    42. D10004

    43. Emricasan (idn-6556, Pf-03491390)

    44. A857136

    45. Q27077178

    46. (3s)-3-((2s)-2-((n-(2-tert-butyl)phenyl)carbamoyl)carbonylamino) Propanoylamino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    47. (3s)-3-(n2-((2-tert-butylphenyl)oxamoyl)-l-alaninamido)-4-oxo-5-(2,3,5,6- Tetrafluorophenoxy)pentanoic Acid

    48. (3s)-3-(n2-((2-tert-butylphenyl)oxamoyl)-l-alaninamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    49. (3s)-3-[(2s)-2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    50. (3s)-3-[[(2s)-2-[[2-(2-tert-butylanilino)-2-oxo-acetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    51. (3s)-3-[[(2s)-2-[[2-[(2-tert-butylphenyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic Acid

    52. (s)-3-((s)-2-(2-((2-(tert-butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoicacid

    2.4 Create Date
    2007-02-05
    3 Chemical and Physical Properties
    Molecular Weight 569.5 g/mol
    Molecular Formula C26H27F4N3O7
    XLogP33.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass569.17851286 g/mol
    Monoisotopic Mass569.17851286 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity934
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    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

    Investigated for use/treatment in hepatitis (viral, C), liver disease, and transplantation (organ or tissue).

    Treatment of non-alcoholic steatohepatitis (NASH)

    5 Pharmacology and Biochemistry
    5.1 Mechanism of Action

    IDN-6556 significantly improves markers of liver damage in patients infected with the Hepatitis C virus (HCV), an infection that affects up to 170m patients worldwide. IDN-6556 represents a new class of drugs that protect the liver from inflammation and cellular damage induced by viral infections and other causes. Various studies have also shown that it significantly lowers aminotransferase activity in HCV patients and appeared to be well tolerated.