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    Selatogrel

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Selatogrel [inn], 6dpk7o4pr7, Act-246475, 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester, 1159500-34-1, 1-piperazinecarboxylic acid, 4-((2r)-2-(((6-((3s)-3-methoxy-1-pyrrolidinyl)-2-phenyl-4-pyrimidinyl)carbonyl)amino)-1-oxo-3-phosphonopropyl)-, 1-butyl ester
    Molecular Formula
    C28H39N6O8P
    Molecular Weight
    618.6  g/mol
    InChI Key
    FYXHWMQPCJOJCH-GMAHTHKFSA-N
    FDA UNII
    6DPK7O4PR7
    Selatogrel is under investigation in clinical trial NCT03814200 (A Study to Investigate the Effect of Rifampicin on the Uptake and Breakdown of ACT-246475 in Healthy Subjects).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
    2.1.2 InChI
    InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1
    2.1.3 InChI Key
    FYXHWMQPCJOJCH-GMAHTHKFSA-N
    2.1.4 Canonical SMILES
    CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CCC(C4)OC
    2.1.5 Isomeric SMILES
    CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC
    2.2 Other Identifiers
    2.2.1 UNII
    6DPK7O4PR7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. ((2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic Acid

    2. Act-246475

    2.3.2 Depositor-Supplied Synonyms

    1. Selatogrel [inn]

    2. 6dpk7o4pr7

    3. Act-246475

    4. 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester

    5. 1159500-34-1

    6. 1-piperazinecarboxylic Acid, 4-((2r)-2-(((6-((3s)-3-methoxy-1-pyrrolidinyl)-2-phenyl-4-pyrimidinyl)carbonyl)amino)-1-oxo-3-phosphonopropyl)-, 1-butyl Ester

    7. Unii-6dpk7o4pr7

    8. Schembl2928412

    9. Chembl4297589

    10. Db15163

    11. J3.559.357h

    12. ((2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-((6-((3s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-oxopropyl)phosphonic Acid

    13. [(2~{r})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{s})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic Acid; [(2r)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3s)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic Acid; 4-((r)-2-((6-((s)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester

    14. 7y5

    2.4 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 618.6 g/mol
    Molecular Formula C28H39N6O8P
    XLogP30.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count12
    Exact Mass618.25669922 g/mol
    Monoisotopic Mass618.25669922 g/mol
    Topological Polar Surface Area175 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity986
    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

    Treatment of acute myocardial infarction