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    Clesacostat

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    2D Structure
    Also known as: Pf-05221304, 1370448-25-1, Chembl4567446, Pf05221304, Clesacostat [usan], Clesacostat [inn]
    Molecular Formula
    C28H30N4O5
    Molecular Weight
    502.6  g/mol
    InChI Key
    LXZMHBHEXAELHH-UHFFFAOYSA-N
    FDA UNII
    752DF9PPPI
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)pyridin-2-yl]benzoic acid
    2.1.2 InChI
    InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
    2.1.3 InChI Key
    LXZMHBHEXAELHH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)N1C2=C(CC3(CCN(CC3)C(=O)C4=CC(=NC(=C4)OC)C5=CC=C(C=C5)C(=O)O)CC2=O)C=N1
    2.2 Other Identifiers
    2.2.1 UNII
    752DF9PPPI
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pf-05221304

    2. 1370448-25-1

    3. Chembl4567446

    4. Pf05221304

    5. Clesacostat [usan]

    6. Clesacostat [inn]

    7. 752df9pppi

    8. Schembl899298

    9. Pf-05221304(clesacostat)

    10. Ex-a5142

    11. Bdbm50511112

    12. S6145

    13. Zinc114805174

    14. Ac-36590

    15. 4-(6-methoxy-4-(7-oxo-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro(indazole-5,4'- Piperidine)-1'-carbonyl)pyridin-2-yl)benzoic Acid

    16. Benzoic Acid, 4-(6-methoxy-4-((1,4,6,7-tetrahydro-1-(1-methylethyl)-7-oxospiro(5h-indazole-5,4'-piperidin)-1'-yl)carbonyl)-2-pyridinyl)-

    2.4 Create Date
    2012-08-08
    3 Chemical and Physical Properties
    Molecular Weight 502.6 g/mol
    Molecular Formula C28H30N4O5
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass502.22162007 g/mol
    Monoisotopic Mass502.22162007 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1